Benzaldehyde [CAS 100-52-7; InChIKey HUMNYLRZRPPJDN-UHFFFAOYSA-N; Reaxys, Substances Details by Asch

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384 substances in Reaxys

2016-04-09 17h:29m:26s (EST)

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1/286

2016-04-09 17:37:50

Reaxys ID 1209620 View in Reaxys

1/383 CAS Registry Number: 3592-47-0 Chemical Name: Benzaldehyde-d Linear Structure Formula: C6H5CO(2)H Molecular Formula: C7H6O Molecular Weight: 107.116 Type of Substance: isocyclic; Isotope or isotope containing compound InChI Key: HUMNYLRZRPPJDN-RAMDWTOOSA-N Note:

Substance Label (39) Label References 1a-d1

Chen, Qing-An; Cruz, Faben A.; Dong, Vy M.; Journal of the American Chemical Society; vol. 137; nb. 9; (2015); p. 3157 - 3160, View in Reaxys

Iranpoor, Nasser; Firouzabadi, Habib; Etemadi-Davan, Elham; Rostami, Abed; Rajabi Moghadam, Khashayar; Applied Organometallic Chemistry; vol. 29; nb. 11; (2015); p. 719 - 724, View in Reaxys

[D&1%]23

Ogiwara, Yohei; Kubota, Masahito; Kurogi, Kotaro; Konakahara, Takeo; Sakai, Norio; Chemistry - A European Journal; vol. 21; nb. 51; (2015); p. 18598 - 18600, View in Reaxys

2a-d'1

Santhoshkumar, Rajagopal; Mannathan, Subramaniyan; Cheng, Chien-Hong; Journal of the American Chemical Society; vol. 137; nb. 51; (2015); p. 16116 - 16120, View in Reaxys

[D&1%]-1a

Tang, Shan; Zeng, Li; Liu, Yichang; Lei, Aiwen; Angewandte Chemie - International Edition; vol. 54; nb. 52; (2015); p. 15850 - 15853, View in Reaxys

d-1a

Malkov, Andrei V.; Stoncius, Sigitas; Bell, Mark; Castelluzzo, Fabiomassimo; Ramirez-Lopez, Pedro; Biedermannova, Lada; Langer, Vratislav; Rulisek, Lubomir; Kocovsky, Pavel; Chemistry - A European Journal; vol. 19; nb. 28; (2013); p. 9167 - 9185, View in Reaxys; Chen, Qing-An; Kim, Daniel K.; Dong, Vy M.; Journal of the American Chemical Society; vol. 136; nb. 10; (2014); p. 3772 - 3775, View in Reaxys

2b'

Pramanik, Amit; Roy, Rimi; Khan, Sagar; Ghatak, Avishek; Bhar, Sanjay; Tetrahedron Letters; vol. 55; nb. 10; (2014); p. 1771 - 1777, View in Reaxys

Lee, Dohyung; Ryu, Taekyu; Park, Youngchul; Lee, Phil Ho; Organic Letters; vol. 16; nb. 4; (2014); p. 1144 - 1147, View in Reaxys

1a-d

Jin, Li-Mei; Lu, Hongjian; Cui, Yuan; Lizardi, Christopher L.; Arzua, Thiago N.; Wojtas, Lukasz; Cui, Xin; Zhang, X. Peter; Chemical Science; vol. 5; nb. 6; (2014); p. 2422 - 2427, View in Reaxys

d&1%-benzaldehyde

Wang, Yahui; Muratore, Michael E.; Rong, Zhouting; Echavarren, Antonio M.; Angewandte Chemie - International Edition; vol. 53; nb. 51; (2014); p. 14022 - 14026; Angew. Chem.; vol. 126; nb. 21; (2014); p. 14246 - 14250,5, View in Reaxys

PhCDO

Baciocchi, Enrico; Lanzalunga, Osvaldo; Manduchi, Laura; Chemical Communications; nb. 17; (1999); p. 1715 - 1716, View in Reaxys; Raju, V. Sitarama; Sharma, Pradeep K.; Banerji, Kalyan K.; Journal of Organic Chemistry; vol. 65; nb. 11; (2000); p. 3322 - 3325, View in Reaxys; Hassan, Azfar; Wazeer, Mohammed I. M.; Saeed, Mohammed T.; Siddiqui, Mohammad N.; Ali, Sk. Asrof; Journal of Physical Organic Chemistry; vol. 13; nb. 8; (2000); p. 443 - 451, View in Reaxys; Aneja, Meenakshi; Kothari, Seema; Banerji, Kalyan K.; Journal of Physical Organic Chemistry; vol. 14; nb. 9; (2001); p. 650 - 656, View in Reaxys; Zhao, Changjia; Yu, Tao; Xi, Zhenfeng; Chemical Communications; nb. 2; (2002); p. 142 - 143, View in Reaxys; Vazquez Lopez, Eduardo A.; Klimova, Elena I.; Klimova, Tatiana; Alvarez Toledano, Cecilio; Ruiz Ramirez, Lena; Toscano, Ruben Alfredo; Martinez Garcia, Marcos; Synthesis; nb. 15; (2004); p. 2471 - 2478, View in Reaxys; Matsuya, Yuji; Hayashi, Kousuke; Nemoto, Hideo; Chemistry - A European Journal; vol. 11; nb. 18; (2005); p. 5408 - 5418, View in Reaxys; Chouhan; Sharma, Monica; Sharma, Vinita; Journal of the Indian Chemical Society; vol. 84; nb. 6; (2007); p. 582 - 587, View in Reaxys; Mondal, Mukulesh; Ho, Han-Jen; Peraino, Nicholas J.; Gary, Melanie A.; Wheeler, Kraig A.; Kerrigan, Nessan J.; Journal of Organic Chemistry; vol. 78; nb. 9; (2013); p. 4587 - 4593, View in Reaxys

2aa

Kulkarni, Sameer S.; Hu, Xiangdong; Manetsch, Roman; Chemical Communications; vol. 49; nb. 12; (2013); p. 1193 - 1195, View in Reaxys

2c-d&1%

Kumar, Dinesh; Kommi, Damodara N.; Chebolu, Rajesh; Garg, Sanjeev K.; Kumar, Raj; Chakraborti, Asit K.; RSC Advances; vol. 3; nb. 1; (2013); p. 91 - 98, View in Reaxys

[D]-1a

Lemus, Christelle; Poleschak, Marko; Gailly, Sophie; Desage-El Murr, Marine; Koch, Michel; Deguin, Brigitte; Chemistry - A European Journal; vol. 19; nb. 15; (2013); p. 4686 - 4690, View in Reaxys

17'

Hikawa, Hidemasa; Matsuda, Naoya; Suzuki, Hideharu; Yokoyama, Yuusaku; Azumaya, Isao; Advanced Synthesis and Catalysis; vol. 355; nb. 11-12; (2013); p. 2308 - 2320, View in Reaxys

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2l-D

Zhang, Lin; Bi, Xihe; Guan, Xiaoxue; Li, Xingqi; Liu, Qun; Barry, Badru-Deen; Liao, Peiqiu; Angewandte Chemie - International Edition; vol. 52; nb. 43; (2013); p. 11303 - 11307; Angew. Chem.; vol. 125; nb. 43; (2013); p. 11513 - 11517,5, View in Reaxys

2a'

Fukuyama, Takahide; Doi, Takashi; Minamino, Satoshi; Omura, Sohei; Ryu, Ilhyong; Angewandte Chemie - International Edition; vol. 46; nb. 29; (2007); p. 5559 - 5561, View in Reaxys

PhCOD

Kumar, Ashok; Sharma, Pradeep K.; Banerji, Kalyan K.; Journal of Physical Organic Chemistry; vol. 15; nb. 10; (2002); p. 721 - 727, View in Reaxys; Ohkubo, Mutsumi; Hayashi, Daisuke; Oikawa, Daisuke; Fukuhara, Kouki; Okamoto, Sentaro; Sato, Fumie; Tetrahedron Letters; vol. 47; nb. 35; (2006); p. 6209 6212, View in Reaxys

(D)1a

Wang, Yan-Guang; Cui, Sun-Liang; Lin, Xu-Feng; Organic Letters; vol. 8; nb. 6; (2006); p. 1241 - 1244, View in Reaxys

Ph-CDO

Wang, Shao-Hua; Tu, Yong-Qiang; Wang, Min; Tetrahedron Letters; vol. 47; nb. 48; (2006); p. 8621 - 8623, View in Reaxys

<D>1a

Cui, Sun-Liang; Lin, Xu-Feng; Wang, Yan-Guang; European Journal of Organic Chemistry; nb. 22; (2006); p. 5174 - 5183, View in Reaxys

Jobashi, Takashi; Maeyama, Katsuya; Noguchi, Keiichi; Yoshida, Yasuhiko; Yonezawa, Noriyuki; Bulletin of the Chemical Society of Japan; vol. 79; nb. 4; (2006); p. 627 - 633, View in Reaxys

C6H5(O)D

Shao, Li-Xiong; Xu, Bo; Huang, Jin-Wen; Shi, Min; Chemistry - A European Journal; vol. 12; nb. 2; (2006); p. 510 - 517, View in Reaxys

Tab. 2, entry 15

Campestrini, Sandro; Carraro, Massimo; Ciriminna, Rosaria; Pagliaro, Mario; Tonellato, Umberto; Advanced Synthesis and Catalysis; vol. 347; nb. 6; (2005); p. 825 - 832, View in Reaxys

C6H5CDO

Huang, Hai Gou; Zhang, Yong Ping; Cai, Ying Hui; Huang, Jing Yan; Yong, Kian Soon; Xu, Guo Qin; Journal of Chemical Physics; vol. 123; nb. 10; (2005); Art.No: 104702, View in Reaxys

Tab. 5-6, No. 11

Oezguen, Beytiye; Degirmenbasi, Nebahat; Monatshefte fuer Chemie; vol. 135; nb. 5; (2004); p. 483 492, View in Reaxys

14a, R2 = D

Paleo, M. Rita; Calaza, M. Isabel; Grana, Paula; Sardina, F. Javier; Organic Letters; vol. 6; nb. 6; (2004); p. 1061 - 1063, View in Reaxys

C6H5C(O)D

Shi, Min; Xu, Bo; Huang, Jin-Wen; Organic Letters; vol. 6; nb. 7; (2004); p. 1175 - 1178, View in Reaxys

Pucheault, Mathieu; Darses, Sylvain; Genet, Jean-Pierre; Journal of the American Chemical Society; vol. 126; nb. 47; (2004); p. 15356 - 15357, View in Reaxys

Jobashi, Takashi; Takano, Masaomi; Hino, Tetsuo; Maeyama, Katsuya; Fugami, Keigo; Ozaki, Hiroyuki; Ogino, Kenji; Yonezawa, Noriyuki; Chemistry Letters; vol. 33; nb. 10; (2004); p. 1246 - 1247; Art.No: CL-040774, View in Reaxys

3-d1

Baciocchi, Enrico; Del Giacco, Tiziana; Lapi, Andrea; Organic Letters; vol. 6; nb. 25; (2004); p. 4791 4794, View in Reaxys

Griesbeck, Axel G.; Bondock, Samir; Cygon, Peter; Journal of the American Chemical Society; vol. 125; nb. 30; (2003); p. 9016 - 9017, View in Reaxys

17a

O'Hagan, David; Goss, Rebecca J. M.; Meddour, Abdelkrim; Courtieu, Jacques; Journal of the American Chemical Society; vol. 125; nb. 2; (2003); p. 379 - 387, View in Reaxys

1a-D

Gong, Ji Hyeon; Im, Yang Jin; Lee, Ka Young; Kim, Jae Nyoung; Tetrahedron Letters; vol. 43; nb. 7; (2002); p. 1247 - 1251, View in Reaxys

Barnett, Derek W.; Panigot, Michael J.; Curley Jr., Robert W.; Tetrahedron Asymmetry; vol. 13; nb. 17; (2002); p. 1893 - 1900, View in Reaxys

Table 2, entry 9

Tao, Beata; Fu, Gregory C.; Angewandte Chemie - International Edition; vol. 41; nb. 20; (2002); p. 3892 3894, View in Reaxys

Chackalamannil, Samuel; Doller, Dario; Eagen, Keith; Tetrahedron Letters; vol. 43; nb. 29; (2002); p. 5101 - 5103, View in Reaxys

product of 3-d2

Angelis, Yiannis S.; Hatzakis, Nikos S.; Smonou, Ioulia; Orfanopoulos, Michael; Tetrahedron Letters; vol. 42; nb. 22; (2001); p. 3753 - 3756, View in Reaxys

Yamada, Issaku; Noyori, Ryoji; Organic Letters; vol. 2; nb. 22; (2000); p. 3425 - 3427, View in Reaxys

Patent-Specific Data (2) Location in Patent References Page/Page column

Patent; Bew, Sean Patrick; Thurston, Sean Michael; Pesce, Paolo; US2015/166478; (2015); (A1) English, View in Reaxys

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Patent; PROTIA, LLC; CZARNIK, Anthony; WO2014/145325; (2014); (A1) English, View in Reaxys Related Structure (1) References Nasipuri; Ghosh; Journal of Organic Chemistry; vol. 35; (1970); p. 657, View in Reaxys Derivative (4) Comment (Derivative)

Derivative

References

By formation of compound with semicarbazone. Melting point at: 218 C - 221 C

Ranganathan, S.; Kumar, Raaj; Maniktala, V.; Tetrahedron; vol. 40; nb. 7; (1984); p. 1167 - 1178, View in Reaxys

2,4-Dinitrophenylhydrazon: F: 240grad

Meyers,A.I. et al.; Journal of Organic Chemistry; vol. 38; (1973); p. 36 - 56, View in Reaxys

Clathrat mit / BRN= 318392/ (I)

C21H18O4

2,4-Dinitrophenylhydrazon: F: 241grad

MacNicol; Journal of the Chemical Society, Chemical Communications; (1973); p. 621, View in Reaxys Bohlmann,F. et al.; Chemische Berichte; vol. 97; (1964); p. 2118 - 2124, View in Reaxys

Melting Point (1) 1 of 1

Melting Point [°C]

179 - 180

Swain et al.; Journal of the American Chemical Society; vol. 101; (1979); p. 3576,3579, View in Reaxys Boiling Point (30) Boiling Point [°C] Pressure (Boiling Point) [Torr]

References

72 - 74

Yamada, Issaku; Noyori, Ryoji; Organic Letters; vol. 2; nb. 22; (2000); p. 3425 - 3427, View in Reaxys

0.5

Ishimoto; Tsukinoki; Tsuge; Tashiro; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 36; nb. 3; (1995); p. 267 - 273, View in Reaxys

35 - 37

1.3

Tomaszewski, Miroslaw J.; Warkentin, John; Werstiuk, Nick H.; Australian Journal of Chemistry; vol. 48; nb. 2; (1995); p. 291 - 322, View in Reaxys

Nguyen, Minh Tho; Clarke, Leo F.; Hegarty, Anthony F.; Journal of Organic Chemistry; vol. 55; nb. 25; (1990); p. 6177 - 6183, View in Reaxys

72.5

Chikashita, Hidenori; Komazawa, Shun-ichiro; Ishimoto, Nishiki; Inoue, Koji; Itoh, Kazuyoshi; Bulletin of the Chemical Society of Japan; vol. 62; nb. 4; (1989); p. 1215 1225, View in Reaxys

85 - 86

Chikashita, Hidenori; Miyazaki, Makoto; Itoh, Kazuyoshi; Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999); (1987); p. 699 - 706, View in Reaxys

76 - 78

Polavarapu, Prasad L.; Fontana, Luca P.; Smith, Howard E.; Journal of the American Chemical Society; vol. 108; nb. 1; (1986); p. 94 - 99, View in Reaxys

Defoin, Albert; Defoin-Straatmann, Rosalie; Kuhn, Hans Jochen; Tetrahedron; vol. 40; nb. 14; (1984); p. 2651 - 2662, View in Reaxys

Yamashita, Masakazu; Miyoshi, Kanako; Nakazono, Yutaka; Suemitsu, Rikisaku; Bulletin of the Chemical Society of Japan; vol. 55; nb. 5; (1982); p. 1663 - 1664, View in Reaxys

178 - 179

760

Degani, Iacopo; Fochi, Rita; Regondi, Valeria; Tetrahedron Letters; vol. 22; nb. 19; (1981); p. 1821 - 1822, View in Reaxys

77 - 79

Wong, Chi-Huey; Whitesides, George M.; Journal of the American Chemical Society; vol. 103; nb. 16; (1981); p. 4890 - 4899, View in Reaxys

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112

Terol, A.; Subra, G.; Fernandez, J. P.; Robbe, Y.; Chapat, J. P.; Granger, R.; Organic Magnetic Resonance; vol. 17; nb. 1; (1981); p. 68 - 70, View in Reaxys

Su,D.T.T.; Thornton,E.R.; Journal of the American Chemical Society; vol. 100; nb. 6; (1978); p. 1872 - 1875, View in Reaxys; Su; Journal of Labelled Compounds; vol. 11; (1975); p. 613,614, View in Reaxys

68 - 70

Bergson et al.; Chemica Scripta; vol. 11; (1977); p. 25,29, View in Reaxys

87 - 90

Battersby et al.; Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999); (1976); p. 1052,1055, View in Reaxys

178 - 179

760

Degani; Fochi; Synthesis; (1976); p. 757, View in Reaxys

175 - 179

Chattopadhyaya et al.; Indian Journal of Chemistry; vol. 11; (1973); p. 987, View in Reaxys

177 - 178

Chattopadhyaya et al.; Indian Journal of Chemistry; vol. 11; (1973); p. 987, View in Reaxys

178

Fetizon et al.; Tetrahedron; vol. 29; (1973); p. 1011, View in Reaxys Olofson et al.; Journal of Labelled Compounds; vol. 8; (1972); p. 397,403,404, View in Reaxys

Smolik; Kraus; Collection of Czechoslovak Chemical Communications; vol. 37; (1972); p. 3042,3047, View in Reaxys

84 - 86

Burgstahler et al.; Journal of Organic Chemistry; vol. 37; (1972); p. 1272, View in Reaxys

Beguin; Bulletin de la Societe Chimique de France; (1969); p. 372, View in Reaxys

66 - 66.5

Schaefer,J.P. et al.; Journal of Organic Chemistry; vol. 33; nb. 7; (1968); p. 2647 - 2655, View in Reaxys

82 - 82.5

Lee,K.H.; Tetrahedron; vol. 24; (1968); p. 4793 - 4803, View in Reaxys

55 - 56

Hegarty; Scott; Journal of the Chemical Society [Section] B: Physical Organic; (1966); p. 1031, View in Reaxys

55 - 58

Schlosser,M.; Chemische Berichte; vol. 97; (1964); p. 3219 - 3233, View in Reaxys

50.5 - 51

Lachowicz; Gritter; Journal of Organic Chemistry; vol. 28; (1963); p. 106,111, View in Reaxys

178 - 179

Mikluchin; Rekaschewa; Zhurnal Obshchei Khimii; vol. 25; (1955); p. 1146,1147; engl. Ausg. S. 1099, View in Reaxys

Refractive Index (2) Refractive Index Wavelength (Refractive Index) [nm]

Temperature (Refractive Index) [°C]

References

1.532

589

Kyriakidis et al.; Organic Mass Spectrometry; vol. 14; (1979); p. 532,535, View in Reaxys

1.545

589

19.5

Mikluchin; Rekaschewa; Zhurnal Obshchei Khimii; vol. 25; (1955); p. 1146,1147; engl. Ausg. S. 1099, View in Reaxys

Adsorption (MCS) (2) 1 of 2

Description (Adsorption (MCS))

Further physical properties of the adsorbed molecule

Partner (Adsorption (MCS))

Si(100)-2x1

Huang, Hai Gou; Zhang, Yong Ping; Cai, Ying Hui; Huang, Jing Yan; Yong, Kian Soon; Xu, Guo Qin; Journal of Chemical Physics; vol. 123; nb. 10; (2005); Art.No: 104702, View in Reaxys 2 of 2

Description (Adsorption (MCS))

Adsorption

Tanabe; Saito; Journal of Catalysis; vol. 35; (1974); p. 247,251,252,253, View in Reaxys Association (MCS) (1) 1 of 1

Description (Association Stability constant of the complex with ... (MCS))

5/286

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Solvent (Association (MCS))

acetic acid; H2O

Temperature (Association (MCS)) [°C]

14.85 - 44.85

Partner (Association (MCS))

hexamethylenetetramine-bromine

Gangwani; Sharma; Banerji; International Journal of Chemical Kinetics; vol. 32; nb. 10; (2000); p. 615 - 622, View in Reaxys Chromatographic Data (1) Chromatographic Location data

References

TLC (Thin layer chromatography)

Lee, Dohyung; Ryu, Taekyu; Park, Youngchul; Lee, Phil Ho; Organic Letters; vol. 16; nb. 4; (2014); p. 1144 - 1147, View in Reaxys

supporting information

Crystal Property Description (3) Colour & Other Location Properties

References

colourless

supporting information

Lee, Dohyung; Ryu, Taekyu; Park, Youngchul; Lee, Phil Ho; Organic Letters; vol. 16; nb. 4; (2014); p. 1144 - 1147, View in Reaxys

colourless

supporting information

Watanabe, Yohsuke; Yamazaki, Takashi; Journal of Organic Chemistry; vol. 76; nb. 6; (2011); p. 1957 - 1960, View in Reaxys; Meng, Ling-Guo; Wang, Lei; Chemical Communications; vol. 48; nb. 26; (2012); p. 3242 - 3244, View in Reaxys

light-yellow

Griesbeck, Axel G.; Bondock, Samir; Cygon, Peter; Journal of the American Chemical Society; vol. 125; nb. 30; (2003); p. 9016 - 9017, View in Reaxys

Electrochemical Behaviour (1) Description (Elec- References trochemical Behaviour) Basicity

Ostrovskii et al.; Zhurnal Organicheskoi Khimii; vol. 12; (1976); p. 1022,1032, View in Reaxys

Energy Barriers (1) References MacNicol; Journal of the Chemical Society, Chemical Communications; (1973); p. 621, View in Reaxys Further Information (5) Description (Fur- References ther Information) Further information

Jardine; Fenselau; Organic Mass Spectrometry; vol. 10; (1975); p. 748, View in Reaxys

Further information

Elias; Gillis; Australian Journal of Chemistry; vol. 22; (1969); p. 2249, View in Reaxys

Further information

Kuehlein et al.; Angewandte Chemie; vol. 80; (1968); p. 438, View in Reaxys

Further information

Hollas et al.; Journal of Chemical Physics; vol. 49; (1968); p. 1745,1748,1749, View in Reaxys

Further information

Seebach et al.; Journal of Organic Chemistry; vol. 31; (1966); p. 4303, View in Reaxys

Magnetic Data (1) Description (Mag- References netic Data) Magnetic properties

Koyanagi et al.; Chemical Physics Letters; vol. 9; (1971); p. 74, View in Reaxys

Molecular Deformation (1) Description (MoReferences lecular Deformation) Fundamental vibrations

Watts; Walker; Transactions of the Faraday Society; vol. 60; (1964); p. 291, View in Reaxys

NMR Spectroscopy (30)

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1 of 30

Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- acetonitrile scopy) Frequency (NMR Spectroscopy) [MHz]

76.8

Meng, Chao; Yang, Kai; Fu, Xianzhi; Yuan, Rusheng; ACS Catalysis; vol. 5; nb. 6; (2015); p. 3760 - 3766, View in Reaxys 2 of 30

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

400.1

Location

supporting information

Lee, Dohyung; Ryu, Taekyu; Park, Youngchul; Lee, Phil Ho; Organic Letters; vol. 16; nb. 4; (2014); p. 1144 1147, View in Reaxys 3 of 30

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

100.6

Location

supporting information

Lee, Dohyung; Ryu, Taekyu; Park, Youngchul; Lee, Phil Ho; Organic Letters; vol. 16; nb. 4; (2014); p. 1144 1147, View in Reaxys 4 of 30

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

400

Location

supporting information

Ramachandran, P. Veeraraghavan; Nicponski, Daniel R.; Chemical Communications; vol. 50; nb. 96; (2014); p. 15216 - 15219, View in Reaxys 5 of 30

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

Location

supporting information

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Ramachandran, P. Veeraraghavan; Nicponski, Daniel R.; Chemical Communications; vol. 50; nb. 96; (2014); p. 15216 - 15219, View in Reaxys 6 of 30

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

Location

supporting information

Ramachandran, P. Veeraraghavan; Nicponski, Daniel R.; Chemical Communications; vol. 50; nb. 96; (2014); p. 15216 - 15219, View in Reaxys 7 of 30

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Coupling Nuclei

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

400

Barnett, Derek W.; Refaei, Maryanne S.; Curley Jr., Robert W.; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 56; nb. 1; (2013); p. 6 - 11, View in Reaxys 8 of 30

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

Temperature (NMR Spectroscopy) [°C]

Frequency (NMR Spectroscopy) [MHz]

500

Location

supporting information

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Coupling Nuclei

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

300

Havare, Nizam; Plattner, Dietmar A.; Helvetica Chimica Acta; vol. 95; nb. 10; (2012); p. 2036 - 2042, View in Reaxys 10 of 30

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

8/286

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Eisch, John J.; Gitua, John N.; Yu, Kun; European Journal of Organic Chemistry; nb. 19; (2011); p. 3523 - 3530, View in Reaxys 11 of 30

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

300

Griesbeck, Axel G.; Bondock, Samir; Cygon, Peter; Journal of the American Chemical Society; vol. 125; nb. 30; (2003); p. 9016 - 9017, View in Reaxys 12 of 30

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

75.5

Griesbeck, Axel G.; Bondock, Samir; Cygon, Peter; Journal of the American Chemical Society; vol. 125; nb. 30; (2003); p. 9016 - 9017, View in Reaxys 13 of 30

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

400

Barnett, Derek W.; Panigot, Michael J.; Curley Jr., Robert W.; Tetrahedron Asymmetry; vol. 13; nb. 17; (2002); p. 1893 - 1900, View in Reaxys 14 of 30

Nucleus (NMR Spectroscopy)

Coupling Nuclei

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

400

Barnett, Derek W.; Panigot, Michael J.; Curley Jr., Robert W.; Tetrahedron Asymmetry; vol. 13; nb. 17; (2002); p. 1893 - 1900, View in Reaxys 15 of 30

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- benzene scopy) Temperature (NMR Spectroscopy) [°C]

19.84

Frequency (NMR Spectroscopy) [MHz]

Shapley, Patricia A.; Zhang, Najie; Allen, Jana L.; Pool, Douglas H.; Liang, Hong-Chang; Journal of the American Chemical Society; vol. 122; nb. 6; (2000); p. 1079 - 1091, View in Reaxys

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16 of 30

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Kessar, S. V.; Nadir, U. K.; Narula, Suchita; Kumar, Pawan; Mohammad, Taj; Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry; vol. 20; nb. 1; (1981); p. 4 - 6, View in Reaxys; Lee, HongIn; Dexter, Annette F.; Fann, Yang-Cheng; Lakner, Frederick J.; Hager, Lowell P.; Hoffman, Brian M.; Journal of the American Chemical Society; vol. 119; nb. 17; (1997); p. 4059 - 4069, View in Reaxys 17 of 30

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy) Gammil,R.B.; Gold,P.M.; Mizsak,S.A.; Journal of the American Chemical Society; vol. 102; (1980); p. 3095, View in Reaxys; Yamashita, Masakazu; Miyoshi, Kanako; Nakazono, Yutaka; Suemitsu, Rikisaku; Bulletin of the Chemical Society of Japan; vol. 55; nb. 5; (1982); p. 1663 - 1664, View in Reaxys; David, Dorothy M.; Kane-Maguire, Leon A. P.; Pyne, Stephen G.; Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999); nb. 3; (1994); p. 289 - 296, View in Reaxys; Tomaszewski, Miroslaw J.; Warkentin, John; Werstiuk, Nick H.; Australian Journal of Chemistry; vol. 48; nb. 2; (1995); p. 291 - 322, View in Reaxys; Ishimoto; Tsukinoki; Tsuge; Tashiro; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 36; nb. 3; (1995); p. 267 - 273, View in Reaxys 18 of 30

Description (NMR Spec- Spin-spin coupling constants troscopy) Solvents (NMR Spectro- acetone-d6 scopy) Temperature (NMR Spectroscopy) [°C]

Comment (NMR Spectroscopy)

2D-13C.

Vujanic, P.; Gacs-Baitz, E.; Meic, Z.; Suste, T.; Smrecki, V.; Magnetic Resonance in Chemistry; vol. 33; nb. 6; (1995); p. 426 - 430, View in Reaxys 19 of 30

Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- dimethylsulfoxide-d6; various solvent(s) scopy) Chen, Yao-Tsung; Barletta, Gabriel L.; Haghjoo, Khadijah; Cheng, Jung Tsang; Jordan, Frank; Journal of Organic Chemistry; vol. 59; nb. 25; (1994); p. 7714 - 7722, View in Reaxys 20 of 30

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy)

10/286

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Reed, Gregg A.; Dimmel, Donald R.; Malcolm, Earl W.; Journal of Organic Chemistry; vol. 58; nb. 23; (1993); p. 6364 - 6371, View in Reaxys 22 of 30

Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- acetone-d6 scopy) Leshcheva, Irina F.; Torocheshnikov, Vladimir N.; Sergeyev, Nickolay M.; Chertkov, Vyacheslav A.; Khlopkov, Viktor N.; Journal of Magnetic Resonance (1969-1992); vol. 94; nb. 1; (1991); p. 1 - 8, View in Reaxys 23 of 30

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Description (NMR Spec- Spin-spin coupling constants troscopy) Solvents (NMR Spectro- acetone-d6 scopy) Comment (NMR Spectroscopy)

1H-13C, 2D-13C.

Leshcheva, Irina F.; Torocheshnikov, Vladimir N.; Sergeyev, Nickolay M.; Chertkov, Vyacheslav A.; Khlopkov, Viktor N.; Journal of Magnetic Resonance (1969-1992); vol. 94; nb. 1; (1991); p. 1 - 8, View in Reaxys 25 of 30

Description (NMR Spec- Spin-lattice relaxation time (T1) troscopy) Leshcheva, Irina F.; Torocheshnikov, Vladimir N.; Sergeyev, Nickolay M.; Chertkov, Vyacheslav A.; Khlopkov, Viktor N.; Journal of Magnetic Resonance (1969-1992); vol. 94; nb. 1; (1991); p. 1 - 8, View in Reaxys

26 of 30

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CCl4 scopy) Gupta, Kalyan Kali Sen; Dey, Sanghamitra; Gupta, Shipra Sen; Banerjee, Amalendu; Journal of Organic Chemistry; vol. 49; nb. 26; (1984); p. 5054 - 5057, View in Reaxys; Stahl, Ingfried; Kuehn, Ilse; Chemische Berichte; vol. 116; nb. 5; (1983); p. 1739 - 1750, View in Reaxys; Chikashita, Hidenori; Komazawa, Shun-ichiro; Ishimoto, Nishiki; Inoue, Koji; Itoh, Kazuyoshi; Bulletin of the Chemical Society of Japan; vol. 62; nb. 4; (1989); p. 1215 1225, View in Reaxys 27 of 30

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- tetrahydrofuran scopy) Gaus, Paul L.; Kao, S. C.; Youngdahl, Kay; Darensbourg, Marcetta Y.; Journal of the American Chemical Society; vol. 107; nb. 8; (1985); p. 2428 - 2434, View in Reaxys 28 of 30

Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)

11/286

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Solvents (NMR Spectro- acetone; D2O scopy) Defoin, Albert; Defoin-Straatmann, Rosalie; Kuhn, Hans Jochen; Tetrahedron; vol. 40; nb. 14; (1984); p. 2651 2662, View in Reaxys 29 of 30

Description (NMR Spec- CIDNP troscopy) Defoin, Albert; Defoin-Straatmann, Rosalie; Kuhn, Hans Jochen; Tetrahedron; vol. 40; nb. 14; (1984); p. 2651 2662, View in Reaxys

30 of 30

Description (NMR Spec- NMR troscopy) Su,D.T.T.; Thornton,E.R.; Journal of the American Chemical Society; vol. 100; nb. 6; (1978); p. 1872 - 1875, View in Reaxys; Fetizon et al.; Tetrahedron; vol. 29; (1973); p. 1011, View in Reaxys; Su; Journal of Labelled Compounds; vol. 11; (1975); p. 613,614, View in Reaxys; Ostrovskii et al.; Zhurnal Organicheskoi Khimii; vol. 12; (1976); p. 1022,1032, View in Reaxys; Najjar et al.; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 15; (1978); p. 71,75, View in Reaxys; Olofson et al.; Journal of Labelled Compounds; vol. 8; (1972); p. 397,403,404, View in Reaxys

IR Spectroscopy (20) 1 of 20

Description (IR Spectroscopy)

Bands

Location

supporting information

Comment (IR Spectroscopy)

film

Lee, Dohyung; Ryu, Taekyu; Park, Youngchul; Lee, Phil Ho; Organic Letters; vol. 16; nb. 4; (2014); p. 1144 1147, View in Reaxys 2 of 20

Description (IR Spectroscopy)

Bands

Comment (IR Spectroscopy)

film

Bera, Ashok K.; Pal, Biswajit; Sen Gupta, Kalyan K.; International Journal of Chemical Kinetics; vol. 44; nb. 7; (2012); p. 494 - 505, View in Reaxys 3 of 20

Description (IR Spectroscopy)

Bands; Spectrum

Location

supporting information

Gerbig, Dennis; Reisenauer, Hans Peter; Wu, Chia-Hua; Ley, David; Allen, Wesley D.; Schreiner, Peter R.; Journal of the American Chemical Society; vol. 132; nb. 21; (2010); p. 7273 - 7275, View in Reaxys 4 of 20

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent)

Gupta, Kalyan Kali Sen; Nandy, Bijay Kumar; Bera, Ashok Kumar; Gupta, Shipra Sen; Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry; vol. 36; nb. 3; (1997); p. 190 - 196, View in Reaxys 5 of 20

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent)

Comment (IR Spectroscopy)

2106 - 1688 cm**(-1)

Kawai, Yasushi; Saitou, Kentarou; Hida, Kouichi; Dao, Duc Hai; Ohno, Atsuyoshi; Bulletin of the Chemical Society of Japan; vol. 69; nb. 9; (1996); p. 2633 - 2638, View in Reaxys 6 of 20

Description (IR Spectroscopy)

Bands

Comment (IR Spectroscopy)

3030 - 1450 cm**(-1)

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Tomaszewski, Miroslaw J.; Warkentin, John; Werstiuk, Nick H.; Australian Journal of Chemistry; vol. 48; nb. 2; (1995); p. 291 - 322, View in Reaxys 7 of 20

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent)

Comment (IR Spectroscopy)

3084 - 641 cm**(-1)

Eliason, Robert; Platz, Jeffery; Carlsen, Per H. J.; Acta Chemica Scandinavica; vol. 45; nb. 5; (1991); p. 491 493, View in Reaxys 8 of 20

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent)

Comment (IR Spectroscopy)

2100 - 1690 cm**(-1)

Nguyen, Minh Tho; Clarke, Leo F.; Hegarty, Anthony F.; Journal of Organic Chemistry; vol. 55; nb. 25; (1990); p. 6177 - 6183, View in Reaxys; Craig, J. Cymerman; Ekwuribe, Nnochiri N.; Synthesis; nb. 11; (1980); p. 909, View in Reaxys 9 of 20

Description (IR Spectroscopy)

Spectrum

Solvent (IR Spectroscopy)

KBr

Comment (IR Spectroscopy)

1800 - 1400 cm**(-1)

Kim, Yesook; Machida, Katsunosuke; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 42; nb. 8; (1986); p. 881 - 890, View in Reaxys 10 of 20

Description (IR Spectroscopy)

Bands

Comment (IR Spectroscopy)

2100 - 2060 cm**(-1)

Wladislaw, B.; Marzorati, L.; Uchoa, R. B.; Synthesis; nb. 11; (1986); p. 964 - 965, View in Reaxys 11 of 20

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent)

Comment (IR Spectroscopy)

2100 - 2050 cm**(-1)

Gupta, Kalyan Kali Sen; Dey, Sanghamitra; Gupta, Shipra Sen; Banerjee, Amalendu; Journal of Organic Chemistry; vol. 49; nb. 26; (1984); p. 5054 - 5057, View in Reaxys 12 of 20

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent)

Comment (IR Spectroscopy)

3640 - 1690 cm**(-1)

Ranganathan, S.; Kumar, Raaj; Maniktala, V.; Tetrahedron; vol. 40; nb. 7; (1984); p. 1167 - 1178, View in Reaxys 13 of 20

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

CCl4

Comment (IR Spectroscopy)

2095 - 1695 cm**(-1)

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Stahl, Ingfried; Kuehn, Ilse; Chemische Berichte; vol. 116; nb. 5; (1983); p. 1739 - 1750, View in Reaxys 14 of 20

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent)

Comment (IR Spectroscopy)

2110 - 1695 cm**(-1)

Yamashita, Masakazu; Miyoshi, Kanako; Nakazono, Yutaka; Suemitsu, Rikisaku; Bulletin of the Chemical Society of Japan; vol. 55; nb. 5; (1982); p. 1663 - 1664, View in Reaxys 15 of 20

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent)

Comment (IR Spectroscopy)

3050 - 730 cm**(-1)

Gammil,R.B.; Gold,P.M.; Mizsak,S.A.; Journal of the American Chemical Society; vol. 102; (1980); p. 3095, View in Reaxys 16 of 20

Description (IR Spectroscopy)

MacNicol; Journal of the Chemical Society, Chemical Communications; (1973); p. 621, View in Reaxys; Fetizon et al.; Tetrahedron; vol. 29; (1973); p. 1011, View in Reaxys; Koyanagi; Goodman; Chemical Physics; vol. 39; (1979); p. 237,246, View in Reaxys; Su; Journal of Labelled Compounds; vol. 11; (1975); p. 613,614, View in Reaxys; Najjar et al.; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 15; (1978); p. 71,75, View in Reaxys; Barker; Dahm; Journal of the Chemical Society [Section] B: Physical Organic; (1970); p. 650,651, View in Reaxys; Green; Harrison; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 32; (1976); p. 1279,1284,1285, View in Reaxys; Olofson et al.; Journal of Labelled Compounds; vol. 8; (1972); p. 397,403,404, View in Reaxys; Zwarich et al.; Journal of Molecular Spectroscopy; vol. 38; (1971); p. 336,338,340-348,351, View in Reaxys 17 of 20

Description (IR Spectroscopy)

Bands

Green; Harrison; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 32; (1976); p. 1279,1284,1285, View in Reaxys 18 of 20

Description (IR Spectroscopy)

Spectrum

Powers et al.; Analytical Chemistry; vol. 32; (1960); p. 1287, View in Reaxys 19 of 20

Description (IR Spectroscopy)

Bands

Comment (IR Spectroscopy)

2100 - 700 cm**(-1)

Eggers; Lingren; Analytical Chemistry; vol. 28; (1956); p. 1328, View in Reaxys 20 of 20

Description (IR Spectroscopy)

Spectrum

Comment (IR Spectroscopy)

5000 - 1667 cm**(-1)

Wiberg; Journal of the American Chemical Society; vol. 76; (1954); p. 5371,5373, View in Reaxys Mass Spectrometry (9) Description (Mass Location Spectrometry)

References

fragmentation pattern

supporting information

Rana, Sujoy; Dey, Aniruddha; Maiti, Debabrata; Chemical Communications; vol. 51; nb. 77; (2015); p. 14469 - 14472, View in Reaxys

electron impact (EI); high resolution mass spectrometry (HRMS); spectrum

supporting information

Lee, Dohyung; Ryu, Taekyu; Park, Youngchul; Lee, Phil Ho; Organic Letters; vol. 16; nb. 4; (2014); p. 1144 - 1147, View in Reaxys

14/286

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gas chromatography mass spectrometry (GCMS); time-of-flight mass spectra (TOFMS); fragmentation pattern; spectrum Spectrum

Paria, Sayantan; Chatterjee, Sayanti; Paine, Tapan Kanti; Inorganic Chemistry; vol. 53; nb. 6; (2014); p. 2810 - 2821, View in Reaxys

supporting information

Bhosale, Sandeep; Sonune, Dnyaneshwar P.; Prasad, Uppuleti Viplava; Bhuniya, Debnath; Tetrahedron Letters; vol. 53; nb. 14; (2012); p. 1794 - 1797, View in Reaxys

spectrum; chemical ionization (CI)

Tomaszewski, Miroslaw J.; Warkentin, John; Werstiuk, Nick H.; Australian Journal of Chemistry; vol. 48; nb. 2; (1995); p. 291 - 322, View in Reaxys

spectrum

Gammil,R.B.; Gold,P.M.; Mizsak,S.A.; Journal of the American Chemical Society; vol. 102; (1980); p. 3095, View in Reaxys; Eliason, Robert; Platz, Jeffery; Carlsen, Per H. J.; Acta Chemica Scandinavica; vol. 45; nb. 5; (1991); p. 491 - 493, View in Reaxys; Kleingeld, J. C.; Nibbering, N. M. M.; Tetrahedron; vol. 40; nb. 14; (1984); p. 2789 2794, View in Reaxys; Boyd, Jean W.; Schmalzl, Paul W.; Miller, Larry L.; Journal of the American Chemical Society; vol. 102; nb. 11; (1980); p. 3856 - 3862, View in Reaxys; Yamashita, Masakazu; Miyoshi, Kanako; Nakazono, Yutaka; Suemitsu, Rikisaku; Bulletin of the Chemical Society of Japan; vol. 55; nb. 5; (1982); p. 1663 - 1664, View in Reaxys

ion-cyclotron resonance

Kleingeld, J. C.; Nibbering, N. M. M.; Tetrahedron; vol. 40; nb. 14; (1984); p. 2789 2794, View in Reaxys

negative ion spectroscopy

Kleingeld, J. C.; Nibbering, N. M. M.; Tetrahedron; vol. 40; nb. 14; (1984); p. 2789 2794, View in Reaxys Blumenthal et al.; Australian Journal of Chemistry; vol. 26; (1973); p. 2019,2022, View in Reaxys; Jardine; Fenselau; Organic Mass Spectrometry; vol. 10; (1975); p. 748, View in Reaxys; McCollum; Meyerson; Journal of the American Chemical Society; vol. 85; (1963); p. 1739, View in Reaxys

UV/VIS Spectroscopy (1) 1 of 1

Description (UV/VIS Spectroscopy)

Spectrum

Smolarek; Journal of Molecular Spectroscopy; vol. 43; (1973); p. 416,617, 420, 422, View in Reaxys Rotational Spectroscopy (1) Description (Rota- References tional Spectroscopy) Microwave spectrum

Kakar et al.; Journal of Chemical Physics; vol. 52; (1970); p. 3803, View in Reaxys

Raman Spectroscopy (4) Description (Ram- Comment (Raman Spectroscopy) an Spectroscopy) Spectrum

methylcyclohexane

References Koyanagi, M.; Futami, H.; Nakashima, K.; Journal of Chemical Physics; vol. 89; nb. 5; (1988); p. 2662 - 2667, View in Reaxys

Spectrum

Kim, Yesook; Machida, Katsunosuke; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 42; nb. 8; (1986); p. 881 - 890, View in Reaxys

Bands

Green; Harrison; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 32; (1976); p. 1279,1284,1285, View in Reaxys

Raman

Green; Harrison; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 32; (1976); p. 1279,1284,1285, View in Reaxys; Zwarich et al.; Journal of Molecular Spectroscopy; vol. 38; (1971); p. 336,338,340-348,351, View in Reaxys

Luminescence Spectroscopy (4) Description (LuReferences minescence Spectroscopy) Luminescence quantum yield

Hirata, Y.; Lim, E. C.; Journal of Chemical Physics; vol. 72; nb. 10; (1980); p. 5505 - 5510, View in Reaxys

Luminescence lifetime

Hirata, Y.; Lim, E. C.; Journal of Chemical Physics; vol. 72; nb. 10; (1980); p. 5505 - 5510, View in Reaxys

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Luminescence quenching

Bruehlmann; Huber; Chemical Physics Letters; vol. 66; (1979); p. 353, View in Reaxys

Luminescence

Bruehlmann; Huber; Chemical Physics Letters; vol. 66; (1979); p. 353, View in Reaxys

Phosphorescence Spectroscopy (2) Description Solvent (PhosComment (Phos(Phosphoresphorescence phorescence cence SpectroSpectroscopy) Spectroscopy) scopy) Spectrum

solid matrix

390 - 425 nm

Phosphorescence

References

Nagaoka, Shin-ichi; Hirota, Noboru; Bulletin of the Chemical Society of Japan; vol. 56; nb. 11; (1983); p. 3381 - 3389, View in Reaxys Koyanagi; Goodman; Chemical Physics Letters; vol. 21; (1973); p. 1, View in Reaxys; Koyanagi; Goodman; Chemical Physics; vol. 39; (1979); p. 237,246, View in Reaxys; Zwarich; Goodman; Chemical Physics Letters; vol. 7; (1970); p. 609, View in Reaxys; Khalil et al.; Chemical Physics Letters; vol. 52; (1977); p. 187, View in Reaxys; Koyanagi; Goodman; Journal of Chemical Physics; vol. 55; (1971); p. 2959,2960,2962,2975, View in Reaxys

Reaxys ID 1422514 View in Reaxys

2/383 CAS Registry Number: 10383-90-1 Chemical Name: Ph13CHO; benzaldehyde-[13C]-carbonyl; [1-13C]benzaldehyde; [carbonyl-(13)C]benzaldehyde; benzaldehyde-[carbonyl-13C]; [α-13C]-benzaldehyde; [carbonyl-13C]benzaldehyde Linear Structure Formula: C6H5 (13)CHO Molecular Formula: C7H6O Molecular Weight: 107.113 Type of Substance: isocyclic InChI Key: HUMNYLRZRPPJDN-PTQBSOBMSA-N Note:

13C

Substance Label (7) Label References 2

Gao, Yuyu; Song, Qiuling; Cheng, Guolin; Cui, Xiuling; Organic and Biomolecular Chemistry; vol. 12; nb. 7; (2014); p. 1044 - 1047, View in Reaxys

Kazem Shiroodi, Roohollah; Soltani, Mohammad; Gevorgyan, Vladimir; Journal of the American Chemical Society; vol. 136; nb. 28; (2014); p. 9882 - 9885, View in Reaxys

Ph%13&CHO

An, Wan-Kai; Han, Man-Yi; Wang, Chang-An; Yu, Si-Min; Zhang, Yuan; Bai, Shi; Wang, Wei; Chemistry-A European Journal; vol. 20; nb. 35; (2014); p. 11019 - 11028,10, View in Reaxys

13C-lab. CO in PHCHO

Lantos, Diana; Contel, Maria; Sanz, Sergio; Bodor, Andrea; Horvath, Istvan T.; Journal of Organometallic Chemistry; vol. 692; nb. 9; (2007); p. 1799 - 1805, View in Reaxys

Jordan, Angela C.; Axford, Lorraine C.; Harding, John R.; O'Connell, Yvonne; Simpson, Thomas J.; Willis, Christine L.; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 50; nb. 5-6; (2007); p. 338 - 341, View in Reaxys

Eriksson, Magnus; Napolitano, Elio; Xu, Jinghua; Kapadia, Suresh; Byrne, Denis; Nummy, Laurence; Grinberg, Nelu; Shen, Sherri; Lee, Heewon; Farina, Vittorio; Chimia; vol. 60; nb. 9; (2006); p. 566 - 573, View in Reaxys

C6H5*CHO

Crist, Rachael M.; Reddy, Pulgam Veera; Borhan, Babak; Tetrahedron Letters; vol. 42; nb. 4; (2001); p. 619 - 621, View in Reaxys

Boiling Point (5) Boiling Point [°C]

Pressure (Boiling Point) [Torr]

Location

References

supporting information

Davies, Paul W.; Martin, Nicolas; Spencer, Neil; Beilstein Journal of Organic Chemistry; vol. 7; (2011); p. 839 - 846, View in Reaxys

0.15

Blake, Michael E.; Bartlett, Kevin L.; Jones Jr., Maitland; Journal of the American Chemical Society; vol. 125; nb. 21; (2003); p. 6485 6490, View in Reaxys

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51 - 52

Bettinetti; Facchetti; Organic Mass Spectrometry; vol. 9; (1974); p. 753,754, View in Reaxys

Kepler et al.; Journal of Labelled Compounds; vol. 10; (1974); p. 683,685, View in Reaxys

64 - 65

Dimroth et al.; Chemische Berichte; vol. 99; (1966); p. 3040,3047, View in Reaxys

Adsorption (MCS) (2) 1 of 2

Description (Adsorption (MCS))

Further physical properties of the adsorbed molecule

Partner (Adsorption (MCS))

sulfated zirconia

Clingenpeel, T. H.; Wessel, T. E.; Biaglow, A. I.; Journal of the American Chemical Society; vol. 119; nb. 23; (1997); p. 5469 - 5470, View in Reaxys 2 of 2

Description (Adsorption (MCS))

Further physical properties of the adsorbed molecule

Temperature (Adsorption (MCS)) [°C]

24.9 - 159.9

Partner (Adsorption (MCS))

zeolite HY

Xu, Teng; Zhang, Jinhua; Haw, James F.; Journal of the American Chemical Society; vol. 117; nb. 11; (1995); p. 3171 - 3178, View in Reaxys Crystal Property Description (2) Colour & Other Location Properties

References

colourless

supporting information

Wang, Pan; Feng, Liang-Wen; Wang, Lijia; Li, Jun-Fang; Liao, Saihu; Tang, Yong; Journal of the American Chemical Society; vol. 137; nb. 14; (2015); p. 4626 - 4629, View in Reaxys

colourless

supporting information

Davies, Paul W.; Martin, Nicolas; Spencer, Neil; Beilstein Journal of Organic Chemistry; vol. 7; (2011); p. 839 - 846, View in Reaxys

Further Information (1) Description (Fur- References ther Information) Further information

Yonezawa et al.; Bulletin of the Chemical Society of Japan; vol. 38; (1965); p. 1224, View in Reaxys

NMR Spectroscopy (21) 1 of 21

Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- benzene-d6 scopy) Frequency (NMR Spectroscopy) [MHz]

150

Location

supporting information

An, Wan-Kai; Han, Man-Yi; Wang, Chang-An; Yu, Si-Min; Zhang, Yuan; Bai, Shi; Wang, Wei; Chemistry--A European Journal; vol. 20; nb. 35; (2014); p. 11019 - 11028,10, View in Reaxys 2 of 21

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

300

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Location

supporting information

Davies, Paul W.; Martin, Nicolas; Spencer, Neil; Beilstein Journal of Organic Chemistry; vol. 7; (2011); p. 839 846, View in Reaxys 3 of 21

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

Location

supporting information

Davies, Paul W.; Martin, Nicolas; Spencer, Neil; Beilstein Journal of Organic Chemistry; vol. 7; (2011); p. 839 846, View in Reaxys 4 of 21

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

500

Blake, Michael E.; Bartlett, Kevin L.; Jones Jr., Maitland; Journal of the American Chemical Society; vol. 125; nb. 21; (2003); p. 6485 - 6490, View in Reaxys 5 of 21

Nucleus (NMR Spectroscopy)

Coupling Nuclei

13C

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

500

Blake, Michael E.; Bartlett, Kevin L.; Jones Jr., Maitland; Journal of the American Chemical Society; vol. 125; nb. 21; (2003); p. 6485 - 6490, View in Reaxys 6 of 21

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

125

Blake, Michael E.; Bartlett, Kevin L.; Jones Jr., Maitland; Journal of the American Chemical Society; vol. 125; nb. 21; (2003); p. 6485 - 6490, View in Reaxys 7 of 21

Nucleus (NMR Spectroscopy)

13C

Coupling Nuclei

13C

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

125

Blake, Michael E.; Bartlett, Kevin L.; Jones Jr., Maitland; Journal of the American Chemical Society; vol. 125; nb. 21; (2003); p. 6485 - 6490, View in Reaxys

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8 of 21

Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- acetonitrile scopy) Frequency (NMR Spectroscopy) [MHz]

75.4

Baudelle, Romuald; Melnyk, Patricia; Deprez, Benoit; Tartar, Andre; Tetrahedron; vol. 54; nb. 16; (1998); p. 4125 - 4140, View in Reaxys 9 of 21

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- acetonitrile scopy) Frequency (NMR Spectroscopy) [MHz]

75.4

Baudelle, Romuald; Melnyk, Patricia; Deprez, Benoit; Tartar, Andre; Tetrahedron; vol. 54; nb. 16; (1998); p. 4125 - 4140, View in Reaxys 10 of 21

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Lee, Hong-In; Dexter, Annette F.; Fann, Yang-Cheng; Lakner, Frederick J.; Hager, Lowell P.; Hoffman, Brian M.; Journal of the American Chemical Society; vol. 119; nb. 17; (1997); p. 4059 - 4069, View in Reaxys 11 of 21

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Description (NMR Spec- Spin-spin coupling constants troscopy) Comment (NMR Spectroscopy)

1H-1H

Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- cyclohexane-d12 scopy) Hwang, Kuo Chu; Turro, Nicholas J.; Roth, Heinz D.; Journal of Organic Chemistry; vol. 59; nb. 5; (1994); p. 1102 - 1107, View in Reaxys 14 of 21

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- dimethylsulfoxide-d6; various solvent(s) scopy)

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Chen, Yao-Tsung; Barletta, Gabriel L.; Haghjoo, Khadijah; Cheng, Jung Tsang; Jordan, Frank; Journal of Organic Chemistry; vol. 59; nb. 25; (1994); p. 7714 - 7722, View in Reaxys 15 of 21

Description (NMR Spec- Spin-spin coupling constants troscopy) Comment (NMR Spectroscopy)

1H-13C

Hwang, Kuo Chu; Turro, Nicholas J.; Roth, Heinz D.; Journal of Organic Chemistry; vol. 59; nb. 5; (1994); p. 1102 - 1107, View in Reaxys 16 of 21

Description (NMR Spec- CIDNP troscopy) Hutton; Roth; Bertz; Journal of the American Chemical Society; vol. 105; nb. 21; (1983); p. 6371 - 6377, View in Reaxys; Hwang, Kuo Chu; Turro, Nicholas J.; Roth, Heinz D.; Journal of Organic Chemistry; vol. 59; nb. 5; (1994); p. 1102 - 1107, View in Reaxys

17 of 21

Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- benzene-d6 scopy) Hutton; Roth; Bertz; Journal of the American Chemical Society; vol. 105; nb. 21; (1983); p. 6371 - 6377, View in Reaxys 18 of 21

Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- cyclohexane-d12 scopy) Hutton; Roth; Bertz; Journal of the American Chemical Society; vol. 105; nb. 21; (1983); p. 6371 - 6377, View in Reaxys 19 of 21

Description (NMR Spec- Spin-spin coupling constants troscopy) Solvents (NMR Spectro- benzene-d6 scopy) Comment (NMR Spectroscopy)

13C-1H.

Hutton; Roth; Bertz; Journal of the American Chemical Society; vol. 105; nb. 21; (1983); p. 6371 - 6377, View in Reaxys 20 of 21

Description (NMR Spec- NMR troscopy) Morishima et al.; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); (1972); p. 633, View in Reaxys

21 of 21

Description (NMR Spec- Spin-spin coupling constants troscopy) Malinowski et al.; Journal of the American Chemical Society; vol. 84; (1962); p. 2649, View in Reaxys

IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent)

Comment (IR Spectroscopy)

2819 - 700 cm**(-1)

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Mass Spectrometry (1) References Blumenthal et al.; Australian Journal of Chemistry; vol. 26; (1973); p. 2019,2022, View in Reaxys ESR Spectroscopy (2) 1 of 2

Description (ESR Spectroscopy)

ESR-hyperfine coupling constants

Solvents (ESR Spectroscopy)

acetic acid; H2O

Temperature (ESR Spectroscopy) [°C]

69.9

Comment (ESR Spectroscopy)

1H. Ratio of solvents: 95:5.

Roelofs, M. G.; Jensen, J. H.; Journal of Physical Chemistry; vol. 91; nb. 12; (1987); p. 3380 - 3382, View in Reaxys 2 of 2

Description (ESR Spectroscopy)

g-factor

Roelofs, M. G.; Jensen, J. H.; Journal of Physical Chemistry; vol. 91; nb. 12; (1987); p. 3380 - 3382, View in Reaxys

Reaxys ID 1864949 View in Reaxys

3/383 CAS Registry Number: 14132-51-5 Chemical Name: <2,3,4,5,6-(2)H5>-Benzaldehyde; 2,3,4,5,6d5-benzaldehyde; 2,3,4,5,6-pentadeuteriobenzaldehyde; 2,3,4,5,6-pentadeuterobenzaldehyde; [2,3,4,5,6-2H5]benzaldehyde; benzaldehyde-d5; d5-benzaldehyde Linear Structure Formula: C7HO(2)H5 Molecular Formula: C7H6O Molecular Weight: 111.084 Type of Substance: isocyclic InChI Key: HUMNYLRZRPPJDN-RALIUCGRSA-N Note:

2H 2H

Substance Label (10) Label References 2

Ekhato, I. Victor; Liao, Yuan; Plesescu, Mihaela; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 47; nb. 12; (2004); p. 821 - 835, View in Reaxys; Bialecki, Jason B.; Ruzicka, Josef; Attygalle, Athula B.; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 50; nb. 8; (2007); p. 711 - 715, View in Reaxys; Mo, Jiayu; Wang, Lianhui; Cui, Xiuling; Organic Letters; vol. 17; nb. 20; (2015); p. 4960 4963, View in Reaxys

Jouanin, Isabelle; Chevolleau, Sylvie; Canlet, Ccile; Lorber, Christian; Pierre, Fabrice; Guraud, Franoise; Debrauwer, Laurent; Synthetic Communications; vol. 45; nb. 13; (2015); p. 1585 - 1591, View in Reaxys

2a-d5

Santhoshkumar, Rajagopal; Mannathan, Subramaniyan; Cheng, Chien-Hong; Journal of the American Chemical Society; vol. 137; nb. 51; (2015); p. 16116 - 16120, View in Reaxys

[D5]-2a

Luo, Jian-Yi; Hua, Hui-Liang; Chen, Zi-Sheng; Zhou, Zhao-Zhao; Yang, Yan-Fang; Zhou, Ping-Xin; He, Yu-Tao; Liu, Xue-Yuan; Liang, Yong-Min; Chemical Communications; vol. 50; nb. 13; (2014); p. 1564 1566, View in Reaxys

3-d&5%

Torres-Huerta, Aaron; Rodriguez-Molina, Braulio; Hoepfl, Herbert; Garcia-Garibay, Miguel A.; Organometallics; vol. 33; nb. 1; (2014); p. 354 - 362, View in Reaxys

Iqbal, Naseem; Fiksdahl, Anne; Journal of Organic Chemistry; vol. 78; nb. 16; (2013); p. 7885 - 7895, View in Reaxys

1-d&5%

Griesbeck, Axel G.; Bondock, Samir; Cygon, Peter; Journal of the American Chemical Society; vol. 125; nb. 30; (2003); p. 9016 - 9017, View in Reaxys

Chackalamannil, Samuel; Doller, Dario; Eagen, Keith; Tetrahedron Letters; vol. 43; nb. 29; (2002); p. 5101 - 5103, View in Reaxys

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4, Ar'=C6D5

Chen, Bang-Chi; Sundeen, Joseph E.; Guo, Peng; Bednarz, Mark S.; Hangeland, Jon J.; Ahmed, Syed Z.; Jemal, Mohammed; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 43; nb. 3; (2000); p. 261 - 270, View in Reaxys

Woo, Peter W. K.; Hartman, Jon; Hicks, James; Hayes, Roger; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 42; nb. 2; (1999); p. 135 - 145, View in Reaxys

Boiling Point (4) Boiling Point [°C]

Pressure (Boiling Point) [Torr]

References

72 - 73

Griesbeck, Axel G.; Bondock, Samir; Cygon, Peter; Journal of the American Chemical Society; vol. 125; nb. 30; (2003); p. 9016 - 9017, View in Reaxys

72 - 73

Schlosser, Manfred; Choi, Jung Hoon; Takagishi, Sadahito; Tetrahedron; vol. 46; nb. 16; (1990); p. 5633 - 5648, View in Reaxys

109

Prilezhaeva et al.; Journal of Organic Chemistry USSR (English Translation); vol. 8; (1972); p. 1534,1536; Zhurnal Organicheskoi Khimii; vol. 8; (1972); p. 1505, View in Reaxys

179 - 180

Nielsen et al.; Journal of Organic Chemistry; vol. 37; (1972); p. 1086,1089, 1091, View in Reaxys

Refractive Index (1) Refractive Index Wavelength (Refractive Index) [nm]

Temperature (Refractive Index) [°C]

References

1.5433

Schlosser, Manfred; Choi, Jung Hoon; Takagishi, Sadahito; Tetrahedron; vol. 46; nb. 16; (1990); p. 5633 - 5648, View in Reaxys

589

Crystal Property Description (1) Colour & Other Location Properties yellow

supporting information

References Takahashi, Masayuki; Micalizio, Glenn C.; Chemical Communications; vol. 46; nb. 19; (2010); p. 3336 - 3338, View in Reaxys

NMR Spectroscopy (10) 1 of 10

Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Temperature (NMR Spectroscopy) [°C]

22.84

Frequency (NMR Spectroscopy) [MHz]

500

Location

supporting information

Torres-Huerta, Aaron; Rodriguez-Molina, Braulio; Hoepfl, Herbert; Garcia-Garibay, Miguel A.; Organometallics; vol. 33; nb. 1; (2014); p. 354 - 362, View in Reaxys 2 of 10

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- chloroform-d1 scopy) Temperature (NMR Spectroscopy) [°C]

22.84

Frequency (NMR Spectroscopy) [MHz]

125

Location

supporting information

Torres-Huerta, Aaron; Rodriguez-Molina, Braulio; Hoepfl, Herbert; Garcia-Garibay, Miguel A.; Organometallics; vol. 33; nb. 1; (2014); p. 354 - 362, View in Reaxys

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3 of 10

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

500

Location

supporting information

Takahashi, Masayuki; Micalizio, Glenn C.; Chemical Communications; vol. 46; nb. 19; (2010); p. 3336 - 3338, View in Reaxys 4 of 10

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

126

Location

supporting information

Takahashi, Masayuki; Micalizio, Glenn C.; Chemical Communications; vol. 46; nb. 19; (2010); p. 3336 - 3338, View in Reaxys 5 of 10

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

300

Chen, Yihui; Herrmann, Rolf; Fishkin, Nathan; Henklein, Peter; Nakanishi, Koji; Ernst, Oliver P.; Photochemistry and Photobiology; vol. 84; nb. 4; (2008); p. 831 - 838, View in Reaxys 6 of 10

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- CDCl3 scopy) Bialecki, Jason B.; Ruzicka, Josef; Attygalle, Athula B.; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 50; nb. 8; (2007); p. 711 - 715, View in Reaxys 7 of 10

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

400

Bialecki, Jason B.; Ruzicka, Josef; Attygalle, Athula B.; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 50; nb. 8; (2007); p. 711 - 715, View in Reaxys 8 of 10

Description (NMR Spec- Chemical shifts troscopy)

23/286

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Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

300

Griesbeck, Axel G.; Bondock, Samir; Cygon, Peter; Journal of the American Chemical Society; vol. 125; nb. 30; (2003); p. 9016 - 9017, View in Reaxys 9 of 10

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

75.5

Griesbeck, Axel G.; Bondock, Samir; Cygon, Peter; Journal of the American Chemical Society; vol. 125; nb. 30; (2003); p. 9016 - 9017, View in Reaxys 10 of 10

Description (NMR Spec- Spin-spin coupling constants troscopy) Solvents (NMR Spectro- acetone-d6 scopy) Temperature (NMR Spectroscopy) [°C]

Comment (NMR Spectroscopy)

1H-13C.

Vujanic, P.; Gacs-Baitz, E.; Meic, Z.; Suste, T.; Smrecki, V.; Magnetic Resonance in Chemistry; vol. 33; nb. 6; (1995); p. 426 - 430, View in Reaxys IR Spectroscopy (5) 1 of 5

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

sodium chloride

Location

supporting information

Comment (IR Spectroscopy)

film

Takahashi, Masayuki; Micalizio, Glenn C.; Chemical Communications; vol. 46; nb. 19; (2010); p. 3336 - 3338, View in Reaxys 2 of 5

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent)

Comment (IR Spectroscopy)

2820 - 770 cm**(-1)

Schlosser, Manfred; Choi, Jung Hoon; Takagishi, Sadahito; Tetrahedron; vol. 46; nb. 16; (1990); p. 5633 - 5648, View in Reaxys 3 of 5

Description (IR Spectroscopy)

Spectrum

Solvent (IR Spectroscopy)

KBr

Comment (IR Spectroscopy)

400 - 200 cm**(-1)

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Kim, Yesook; Machida, Katsunosuke; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 42; nb. 8; (1986); p. 881 - 890, View in Reaxys 4 of 5

Description (IR Spectroscopy)

Spectrum

Solvent (IR Spectroscopy)

KBr

Comment (IR Spectroscopy)

1800 - 400 cm**(-1)

Kim, Yesook; Machida, Katsunosuke; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 42; nb. 8; (1986); p. 881 - 890, View in Reaxys 5 of 5

Description (IR Spectroscopy)

Koyanagi; Goodman; Chemical Physics; vol. 39; (1979); p. 237,246, View in Reaxys Mass Spectrometry (7) Description (Mass Location Spectrometry)

Comment (Mass Spectrometry)

gas chromatography mass spectrometry (GCMS); spectrum ESI (Electrospray ionisation); Spectrum

References Mayr, Christine M.; Capone, Dimitra L.; Pardon, Kevin H.; Black, Cory A.; Pomeroy, Damian; Francis, I. Leigh; Journal of Agricultural and Food Chemistry; vol. 63; nb. 13; (2015); p. 3394 - 3401, View in Reaxys

supporting information

FAB (Fast atom bombardment)

Takahashi, Masayuki; Micalizio, Glenn C.; Chemical Communications; vol. 46; nb. 19; (2010); p. 3336 - 3338, View in Reaxys mol peak

Chen, Yihui; Herrmann, Rolf; Fishkin, Nathan; Henklein, Peter; Nakanishi, Koji; Ernst, Oliver P.; Photochemistry and Photobiology; vol. 84; nb. 4; (2008); p. 831 - 838, View in Reaxys

spectrum; electron impact (EI)

Bialecki, Jason B.; Ruzicka, Josef; Attygalle, Athula B.; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 50; nb. 8; (2007); p. 711 - 715, View in Reaxys

spectrum

Kleingeld, J. C.; Nibbering, N. M. M.; Tetrahedron; vol. 40; nb. 14; (1984); p. 2789 - 2794, View in Reaxys

ion-cyclotron resonance

Kleingeld, J. C.; Nibbering, N. M. M.; Tetrahedron; vol. 40; nb. 14; (1984); p. 2789 - 2794, View in Reaxys

negative ion spectroscopy

Kleingeld, J. C.; Nibbering, N. M. M.; Tetrahedron; vol. 40; nb. 14; (1984); p. 2789 - 2794, View in Reaxys

ESR Spectroscopy (2) 1 of 2

Description (ESR Spectroscopy)

ESR

Mc Lauchlan; Sealy; Chemical Physics Letters; vol. 39; (1976); p. 310, View in Reaxys 2 of 2

Description (ESR Spectroscopy)

ESR-hyperfine coupling constants

Krusic; Rettig; Journal of the American Chemical Society; vol. 92; (1970); p. 722, View in Reaxys Raman Spectroscopy (1) Description (Ram- References an Spectroscopy) Spectrum

Kim, Yesook; Machida, Katsunosuke; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 42; nb. 8; (1986); p. 881 - 890, View in Reaxys

Phosphorescence Spectroscopy (1) Description References (Phosphorescence Spectroscopy) Phosphorescence Koyanagi; Goodman; Chemical Physics; vol. 39; (1979); p. 237,246, View in Reaxys

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Reaxys ID 2039217 View in Reaxys

4/383 CAS Registry Number: 2652-65-5 Chemical Name: benzoyl radical; benzoyl; PhCO. Linear Structure Formula: C7H5O Molecular Formula: C7H5O Molecular Weight: 105.116 Type of Substance: isocyclic InChI Key: LEVJVKGPFAQPOI-UHFFFAOYSA-N Note:

Substance Label (5) Label References 3

Kolano, Christoph; Bucher, Goetz; Wenk, Hans Henning; Jaeger, Martin; Schade, Olaf; Sander, Wolfram; Journal of Physical Organic Chemistry; vol. 17; nb. 3; (2004); p. 207 - 214, View in Reaxys

R* from p-HC6H4CHO

Koshino, Nobuyoshi; Saha, Basudeb; Espenson, James H.; Journal of Organic Chemistry; vol. 68; nb. 24; (2003); p. 9364 - 9370, View in Reaxys

Weber, Matthias; Turro, Nicholas J.; Beckert, Dieter; Physical Chemistry Chemical Physics; vol. 4; nb. 2; (2002); p. 168 - 172, View in Reaxys

Colley, Christopher S.; Grills, David C.; Besley, Nicholas A.; Jockusch, Steffen; Matousek, Pavel; Parker, Anthony W.; Towrie, Michael; Turro, Nicholas J.; Gill, Peter M. W.; George, Michael W.; Journal of the American Chemical Society; vol. 124; nb. 50; (2002); p. 14952 - 14958, View in Reaxys

Savitsky, Anton N.; Galander, Marcus; Moebius, Klaus; Chemical Physics Letters; vol. 340; nb. 5-6; (2001); p. 458 - 466, View in Reaxys

Crystal Property Description (1) References Schmidt et al.; Angewandte Chemie; vol. 77; (1965); p. 378, View in Reaxys Energy Barriers (1) Energy Barriers Barrier Type [Jmol-1] 11723

Ar-CO

Enthalpy of Formation (3) Enthalpy of ForTemperature (Enmation [Jmol-1] thalpy of Formation) [°C]

References Grossi, Loris; Placucci, Giuseppe; Journal of the Chemical Society, Chemical Communications; nb. 14; (1985); p. 943 - 944, View in Reaxys References

123092

24.9

Zhao; Cheung; Liao; Ng; Journal of Chemical Physics; vol. 107; nb. 18; (1997); p. 7230 - 7241, View in Reaxys

139420

-273.2

Zhao; Cheung; Liao; Ng; Journal of Chemical Physics; vol. 107; nb. 18; (1997); p. 7230 - 7241, View in Reaxys

93784

26.9

Grela, M. A.; Colussi, A. J.; Journal of Physical Chemistry; vol. 90; nb. 3; (1986); p. 434 - 437, View in Reaxys

Heat Capacity Cp (1) Heat Capacity Cp Temperature [Jmol-1K-1] (Heat Capacity Cp) [°C] 107.6 - 234.88

26.9 - 726.9

References

Grela, M. A.; Colussi, A. J.; Journal of Physical Chemistry; vol. 90; nb. 3; (1986); p. 434 - 437, View in Reaxys

Other Thermochemical Data (1) Description (Oth- References er Thermochemical Data) Entropy

Grela, M. A.; Colussi, A. J.; Journal of Physical Chemistry; vol. 90; nb. 3; (1986); p. 434 - 437, View in Reaxys

NMR Spectroscopy (1) 1 of 1

Description (NMR Spec- CIDNP troscopy) Benn; Dreeskamp; Zeitschrift fuer Physikalische Chemie (Muenchen, Germany); vol. 101; (1976); p. 11,19, View in Reaxys

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IR Spectroscopy (7) 1 of 7

Description (IR Spectroscopy)

Bands; Spectrum

Solvent (IR Spectroscopy)

dichloromethane

Evans, Anthony S.; Cohen, Andrew D.; Gurard-Levin, Zachary A.; Kebede, Naod; Celius, Tevye C.; Miceli, Alexander P.; Toscano, John P.; Canadian Journal of Chemistry; vol. 89; nb. 2; (2011); p. 130 - 138, View in Reaxys 2 of 7

Description (IR Spectroscopy)

FT-IR-Difference Spectroscopy; Mid IR (MIR); Bands; Spectrum

Temperature (IR Spectroscopy) [°C]

-263.16

Mardyukov, Artur; Sander, Wolfram; European Journal of Organic Chemistry; nb. 15; (2010); p. 2904 - 2909, View in Reaxys 3 of 7

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

CCl4

Kolano, Christoph; Bucher, Goetz; Wenk, Hans Henning; Jaeger, Martin; Schade, Olaf; Sander, Wolfram; Journal of Physical Organic Chemistry; vol. 17; nb. 3; (2004); p. 207 - 214, View in Reaxys 4 of 7

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

acetonitrile

Description (IR Spectroscopy)

Spectrum

Solvent (IR Spectroscopy)

acetonitrile

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

hexane

Temperature (IR Spectroscopy) [°C]

22.9

Comment (IR Spectroscopy)

1828 cm**(-1)

Brown, Carl E.; Neville, Anthony G.; Rayner, David M.; Ingold, Keith U.; Lusztyk, Janusz; Australian Journal of Chemistry; vol. 48; nb. 2; (1995); p. 363 - 380, View in Reaxys 7 of 7

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

hexane

Temperature (IR Spectroscopy) [°C]

Comment (IR Spectroscopy)

1828 cm**(-1)

Neville; Brown; Rayner; Lusztyk; Ingold; Journal of the American Chemical Society; vol. 113; nb. 5; (1991); p. 1869 - 1870, View in Reaxys

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UV/VIS Spectroscopy (10) 1 of 10

Solvent (UV/VIS Spectroscopy)

CH2Cl2

Absorption Maxima (UV/ 370 VIS) [nm] Singh, Pradeep N. D.; Mandel, Sarah M.; Robinson, Rachel M.; Zhu, Zhendong; Franz, Roberto; Ault, Bruce S.; Gudmundsdottir, Anna D.; Journal of Organic Chemistry; vol. 68; nb. 21; (2003); p. 7951 - 7960, View in Reaxys 2 of 10

Solvent (UV/VIS Spectroscopy)

acetonitrile

Comment (UV/VIS Spectroscopy)

ambient temperature

Absorption Maxima (UV/ 370 VIS) [nm] Knolle, Wolfgang; Mueller, Uwe; Mehnert, Reiner; Physical Chemistry Chemical Physics; vol. 2; nb. 7; (2000); p. 1425 - 1430, View in Reaxys 3 of 10

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

acetonitrile

Comment (UV/VIS Spectroscopy)

ambient temperature

Knolle, Wolfgang; Mueller, Uwe; Mehnert, Reiner; Physical Chemistry Chemical Physics; vol. 2; nb. 7; (2000); p. 1425 - 1430, View in Reaxys 4 of 10

Description (UV/VIS Spectroscopy)

Absorption maxima

Solvent (UV/VIS Spectroscopy)

cyclohexane

Absorption Maxima (UV/ 370 VIS) [nm] Wakasa, Masanobu; Mochida, Kunio; Sakaguchi, Yoshio; Nakamura, Junko; Hayashi, Hisaharu; Journal of Physical Chemistry; vol. 95; nb. 6; (1991); p. 2241 - 2246, View in Reaxys 5 of 10

Description (UV/VIS Spectroscopy)

Absorption maxima

Absorption Maxima (UV/ 370 VIS) [nm] Fischer, Hanns; Baer, Roger; Hany, Roland; Verhoolen, Ingrid; Walbiner, Manfred; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); nb. 5; (1990); p. 787 - 798, View in Reaxys 6 of 10

Description (UV/VIS Spectroscopy)

Absorption maxima

Absorption Maxima (UV/ 480 VIS) [nm] Romashov, L. V.; Bagdasar'yan, Kh. S.; Russian Journal of Physical Chemistry; vol. 63; nb. 4; (1989); p. 609 610; Zhurnal Fizicheskoi Khimii; vol. 63; (1989); p. 1098 - 1099, View in Reaxys 7 of 10

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

various solvent(s)

Comment (UV/VIS Spectroscopy)

300 - 700 nm

Huggenberger, Christian; Lipscher, Juraj; Fischer, Hanns; Journal of Physical Chemistry; vol. 84; nb. 25; (1980); p. 3467 - 3474, View in Reaxys

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8 of 10

Description (UV/VIS Spectroscopy)

Spectrum

Mittal et al.; Journal of Physical Chemistry; vol. 77; (1973); p. 1482,1484, 1485, View in Reaxys; Fouassier; Merlin; Canadian Journal of Chemistry; vol. 57; (1979); p. 2812,2814, 2816, View in Reaxys 9 of 10

Description (UV/VIS Spectroscopy)

Absorption maxima

Ito et al.; Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases; vol. 74; (1978); p. 1188,1192, View in Reaxys; Trofimov; Kanaev; J. Anal. Chem. USSR (Engl. Transl.); vol. 28; (1973); p. 1801, View in Reaxys 10 of 10

Description (UV/VIS Spectroscopy)

UV/VIS

Shida et al.; Journal of Physical Chemistry; vol. 78; (1974); p. 741,742, View in Reaxys ESR Spectroscopy (26) 1 of 26

Description (ESR Spectroscopy)

Spectrum

Temperature (ESR Spectroscopy) [°C]

23.85

Weber, Matthias; Turro, Nicholas J.; Beckert, Dieter; Physical Chemistry Chemical Physics; vol. 4; nb. 2; (2002); p. 168 - 172, View in Reaxys 2 of 26

Description (ESR Spectroscopy)

Signals

Solvents (ESR Spectroscopy)

various solvent(s)

Nanni, Daniele; Pareschi, Patrizia; Walton, John C.; Journal of the Chemical Society, Perkin Transactions 2; nb. 6; (2002); p. 1098 - 1104, View in Reaxys 3 of 26

Coupling Nuclei

Solvents (ESR Spectroscopy)

various solvent(s)

Nanni, Daniele; Pareschi, Patrizia; Walton, John C.; Journal of the Chemical Society, Perkin Transactions 2; nb. 6; (2002); p. 1098 - 1104, View in Reaxys 4 of 26

Description (ESR Spectroscopy)

g-factor

Atkins et al.; Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics; vol. 69; (1973); p. 1542,1545, View in Reaxys; Ikoma, Tadaaki; Akiyama, Kimio; Tero-Kubota, Shozo; Ikegami, Yusaku; Chemistry Letters; nb. 9; (1990); p. 1491 - 1494, View in Reaxys; Wakasa, Masanobu; Mochida, Kunio; Sakaguchi, Yoshio; Nakamura, Junko; Hayashi, Hisaharu; Journal of Physical Chemistry; vol. 95; nb. 6; (1991); p. 2241 2246, View in Reaxys; Leopold, Detlev; Fischer, Hanns; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); nb. 4; (1992); p. 513 - 518, View in Reaxys; Grossi, Loris; Placucci, Giuseppe; Journal of the Chemical Society, Chemical Communications; nb. 14; (1985); p. 943 - 944, View in Reaxys; Cook, Malcolm D.; Roberts, Brian P.; Journal of the Chemical Society, Chemical Communications; nb. 6; (1983); p. 264 - 266, View in Reaxys; Savitsky, Anton N.; Galander, Marcus; Moebius, Klaus; Chemical Physics Letters; vol. 340; nb. 5-6; (2001); p. 458 - 466, View in Reaxys 5 of 26

Description (ESR Spectroscopy)

Spectrum

Solvents (ESR Spectroscopy)

benzene

Comment (ESR Spectroscopy)

ambient temperature

Savitsky, Anton N.; Galander, Marcus; Moebius, Klaus; Chemical Physics Letters; vol. 340; nb. 5-6; (2001); p. 458 - 466, View in Reaxys 6 of 26

Description (ESR Spectroscopy)

Spectrum

Comment (ESR Spectroscopy)

Solvent(s): further solvent(s)

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Fischer, Hanns; Baer, Roger; Hany, Roland; Verhoolen, Ingrid; Walbiner, Manfred; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); nb. 5; (1990); p. 787 - 798, View in Reaxys; Khudyakov, Igor V.; McGarry, Peter F.; Turro, Nicholas J.; Journal of Physical Chemistry; vol. 97; (1993); p. 13234 - 13242, View in Reaxys 7 of 26

Description (ESR Spectroscopy)

Spectrum

Solvents (ESR Spectroscopy)

acetonitrile

Khudyakov, Igor V.; McGarry, Peter F.; Turro, Nicholas J.; Journal of Physical Chemistry; vol. 97; (1993); p. 13234 - 13242, View in Reaxys 8 of 26

Description (ESR Spectroscopy)

Spectrum

Solvents (ESR Spectroscopy)

benzene

Forbes, Malcolm D. E.; Zeitschrift fuer Physikalische Chemie (Muenchen, Germany); vol. 182; nb. 1/2; (1993); p. 63 - 76, View in Reaxys 9 of 26

Description (ESR Spectroscopy)

CIDEP (chemically induced dynamic electron polarization)

Ikoma, Tadaaki; Akiyama, Kimio; Tero-Kubota, Shozo; Ikegami, Yusaku; Chemistry Letters; nb. 9; (1990); p. 1491 - 1494, View in Reaxys; Mukai, Masahiro; Yamauchi, Seigo; Hirota, Noboru; Koyanagi, Motohiko; Futami, Hiroshi; Bulletin of the Chemical Society of Japan; vol. 65; nb. 6; (1992); p. 1679 - 1684, View in Reaxys; Forbes, Malcolm D. E.; Journal of Physical Chemistry; vol. 96; nb. 20; (1992); p. 7836 - 7839, View in Reaxys; Mukai, Masahiro; Yamauchi, Seigo; Hirota, Noboru; Journal of Physical Chemistry; vol. 96; nb. 8; (1992); p. 3305 - 3311, View in Reaxys; Mukai, Masahiro; Yamauchi, Seigo; Hirota, Noboru; Journal of Physical Chemistry; vol. 93; (1989); p. 4411 - 4413, View in Reaxys; Khudyakov, Igor V.; McGarry, Peter F.; Turro, Nicholas J.; Journal of Physical Chemistry; vol. 97; (1993); p. 13234 - 13242, View in Reaxys; Forbes, Malcolm D. E.; Zeitschrift fuer Physikalische Chemie (Muenchen, Germany); vol. 182; nb. 1/2; (1993); p. 63 - 76, View in Reaxys 10 of 26

Description (ESR Spectroscopy)

ESR-hyperfine coupling constants

Temperature (ESR Spectroscopy) [°C]

-40.2

Comment (ESR Spectroscopy)

1H. Solvent(s): further solvent(s)

Leopold, Detlev; Fischer, Hanns; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); nb. 4; (1992); p. 513 - 518, View in Reaxys 11 of 26

Description (ESR Spectroscopy)

ESR-hyperfine coupling constants

Temperature (ESR Spectroscopy) [°C]

19.9

Comment (ESR Spectroscopy)

1H. Solvent(s): further solvent(s)

Leopold, Detlev; Fischer, Hanns; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); nb. 4; (1992); p. 513 - 518, View in Reaxys 12 of 26

Description (ESR Spectroscopy)

ESR-hyperfine coupling constants

Solvents (ESR Spectroscopy)

propan-2-ol

Temperature (ESR Spectroscopy) [°C]

-10

Comment (ESR Spectroscopy)

1H.

Mukai, Masahiro; Yamauchi, Seigo; Hirota, Noboru; Journal of Physical Chemistry; vol. 96; nb. 8; (1992); p. 3305 - 3311, View in Reaxys 13 of 26

Description (ESR Spectroscopy)

Spectrum

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Solvents (ESR Spectroscopy)

methylcyclohexane

Temperature (ESR Spectroscopy) [°C]

-70 - -40

Mukai, Masahiro; Yamauchi, Seigo; Hirota, Noboru; Koyanagi, Motohiko; Futami, Hiroshi; Bulletin of the Chemical Society of Japan; vol. 65; nb. 6; (1992); p. 1679 - 1684, View in Reaxys 14 of 26

Description (ESR Spectroscopy)

Spectrum

Solvents (ESR Spectroscopy)

benzene

Temperature (ESR Spectroscopy) [°C]

24.9

Forbes, Malcolm D. E.; Journal of Physical Chemistry; vol. 96; nb. 20; (1992); p. 7836 - 7839, View in Reaxys 15 of 26

Description (ESR Spectroscopy)

Spectrum

Solvents (ESR Spectroscopy)

propan-2-ol

Temperature (ESR Spectroscopy) [°C]

-10

Mukai, Masahiro; Yamauchi, Seigo; Hirota, Noboru; Journal of Physical Chemistry; vol. 96; nb. 8; (1992); p. 3305 - 3311, View in Reaxys 16 of 26

Description (ESR Spectroscopy)

Spectrum

Temperature (ESR Spectroscopy) [°C]

-10

Comment (ESR Spectroscopy)

Solvent(s): further solvent(s)

Mukai, Masahiro; Yamauchi, Seigo; Hirota, Noboru; Journal of Physical Chemistry; vol. 96; nb. 8; (1992); p. 3305 - 3311, View in Reaxys 17 of 26

Description (ESR Spectroscopy)

ESR-hyperfine coupling constants

Comment (ESR Spectroscopy)

1H.

Ikoma, Tadaaki; Akiyama, Kimio; Tero-Kubota, Shozo; Ikegami, Yusaku; Chemistry Letters; nb. 9; (1990); p. 1491 - 1494, View in Reaxys 18 of 26

Description (ESR Spectroscopy)

Spectrum

Solvents (ESR Spectroscopy)

propan-2-ol

Mukai, Masahiro; Yamauchi, Seigo; Hirota, Noboru; Journal of Physical Chemistry; vol. 93; (1989); p. 4411 4413, View in Reaxys 19 of 26

Description (ESR Spectroscopy)

ESR-hyperfine coupling constants

Temperature (ESR Spectroscopy) [°C]

-86

Comment (ESR Spectroscopy)

1H. .

Grossi, Loris; Placucci, Giuseppe; Journal of the Chemical Society, Chemical Communications; nb. 14; (1985); p. 943 - 944, View in Reaxys 20 of 26

Description (ESR Spectroscopy)

Signals

Solvents (ESR Spectroscopy)

CH2Cl2

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Baumann, Harald; Timpe, Hans-Joachim; Zubarev, Valentin Egorovic; Fok, Natalja Vladimirovna; Mel'nikow, Michael Jakovlevic; Zeitschrift fuer Chemie (Stuttgart, Germany); vol. 25; nb. 5; (1985); p. 181, View in Reaxys 21 of 26

Description (ESR Spectroscopy)

Signals

Temperature (ESR Spectroscopy) [°C]

-86

Grossi, Loris; Placucci, Giuseppe; Journal of the Chemical Society, Chemical Communications; nb. 14; (1985); p. 943 - 944, View in Reaxys 22 of 26

Description (ESR Spectroscopy)

ESR-hyperfine coupling constants

Temperature (ESR Spectroscopy) [°C]

-68.2

Comment (ESR Spectroscopy)

1H. Solvent(s): further solvent(s)

Cook, Malcolm D.; Roberts, Brian P.; Journal of the Chemical Society, Chemical Communications; nb. 6; (1983); p. 264 - 266, View in Reaxys 23 of 26

Description (ESR Spectroscopy)

Signals

Temperature (ESR Spectroscopy) [°C]

-68.2

Comment (ESR Spectroscopy)

Solvent(s): further solvent(s)

Cook, Malcolm D.; Roberts, Brian P.; Journal of the Chemical Society, Chemical Communications; nb. 6; (1983); p. 264 - 266, View in Reaxys 24 of 26

Description (ESR Spectroscopy)

Spectrum

Temperature (ESR Spectroscopy) [°C]

10 - 12

Comment (ESR Spectroscopy)

Solvent(s): further solvent(s)

Huggenberger, Christian; Lipscher, Juraj; Fischer, Hanns; Journal of Physical Chemistry; vol. 84; nb. 25; (1980); p. 3467 - 3474, View in Reaxys 25 of 26

Description (ESR Spectroscopy)

ESR

Greatorex; Kemp; Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases; vol. 68; (1972); p. 121,123, View in Reaxys; Atkins et al.; Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics; vol. 71; (1975); p. 1269,1270, 1271, View in Reaxys; Bennett; Mile; Transactions of the Faraday Society; vol. 67; (1971); p. 1587, View in Reaxys; Adam et al.; Justus Liebigs Annalen der Chemie; (1974); p. 1831,1833, View in Reaxys 26 of 26

Description (ESR Spectroscopy)

Spectrum

Atkins et al.; Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics; vol. 69; (1973); p. 1542,1545, View in Reaxys Luminescence Spectroscopy (1) Description (LuComment (Lumiminescence nescence SpecSpectroscopy) troscopy)

References

Luminescence quenching

Mukai, Masahiro; Yamauchi, Seigo; Hirota, Noboru; Journal of Physical Chemistry; vol. 96; nb. 8; (1992); p. 3305 - 3311, View in Reaxys

Quenching with TEA

Reaxys ID 1945292 View in Reaxys

5/383

32/286

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CAS Registry Number: 17901-93-8 Chemical Name: benzaldehyde-d6; d6-benzaldehyde; d6PhCHO; benzaldehyde-d6; perduterobenzaldehyde; [(2)H6]Benzaldehyde; [2H6]benzaldehyde Linear Structure Formula: C6 (2)H5C(2)HO Molecular Formula: C7H6O Molecular Weight: 112.076 Type of Substance: isocyclic; Isotope or isotope containing compound InChI Key: HUMNYLRZRPPJDN-MZWXYZOWSA-N Note:

2H 2H

Substance Label (3) Label References 1a-d6

Jin, Cheng; Gu, Lijun; Yuan, Minglong; Catalysis Science and Technology; vol. 5; nb. 9; (2015); p. 4341 4345, View in Reaxys

benzaldehyde-d6

Asano, Motoko S.; Abe, Hiroshi; Kaizu, Youkoh; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 49; nb. 7; (2006); p. 595 - 601, View in Reaxys

Veith; Oldham; Dettner; Pasteels; Boland; Journal of Chemical Ecology; vol. 23; nb. 2; (1997); p. 429 443, View in Reaxys

Boiling Point (4) Boiling Point [°C]

Pressure (Boiling Point) [Torr]

References

60 - 62

Schlosser, Manfred; Choi, Jung Hoon; Takagishi, Sadahito; Tetrahedron; vol. 46; nb. 16; (1990); p. 5633 - 5648, View in Reaxys

Boberg, Friedrich; Garburg, Karl-Heinz; Goerlich, Karl-Joachim; Pipereit, Eberhard; Ruhr, Maria; Liebigs Annalen der Chemie; nb. 5; (1984); p. 911 - 919, View in Reaxys

Blomquist; Cedergren; Canadian Journal of Chemistry; vol. 46; (1968); p. 1053, View in Reaxys

179

760

Blomquist; Cedergren; Canadian Journal of Chemistry; vol. 46; (1968); p. 1053, View in Reaxys

Refractive Index (2) Refractive Index Wavelength (Refractive Index) [nm]

Temperature (Refractive Index) [°C]

References

1.5433

589

Schlosser, Manfred; Choi, Jung Hoon; Takagishi, Sadahito; Tetrahedron; vol. 46; nb. 16; (1990); p. 5633 - 5648, View in Reaxys

1.5414

589

Blomquist; Cedergren; Canadian Journal of Chemistry; vol. 46; (1968); p. 1053, View in Reaxys

Density (1) 1 of 1

Density [g·cm-3]

1.1026

Reference Temperature [°C]

Measurement Temperature [°C]

Blomquist; Cedergren; Canadian Journal of Chemistry; vol. 46; (1968); p. 1053, View in Reaxys Further Information (1) Description (Fur- References ther Information) Further information

Hollas et al.; Journal of Chemical Physics; vol. 49; (1968); p. 1745,1748,1749, View in Reaxys

Magnetic Data (1) Description (Mag- References netic Data) Magnetic properties

Koyanagi et al.; Chemical Physics Letters; vol. 9; (1971); p. 74, View in Reaxys

IR Spectroscopy (4)

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1 of 4

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

film

Veith; Oldham; Dettner; Pasteels; Boland; Journal of Chemical Ecology; vol. 23; nb. 2; (1997); p. 429 - 443, View in Reaxys 2 of 4

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent)

Comment (IR Spectroscopy)

2280 - 750 cm**(-1)

Schlosser, Manfred; Choi, Jung Hoon; Takagishi, Sadahito; Tetrahedron; vol. 46; nb. 16; (1990); p. 5633 - 5648, View in Reaxys 3 of 4

Description (IR Spectroscopy)

Spectrum

Solvent (IR Spectroscopy)

KBr

Comment (IR Spectroscopy)

1800 - 400 cm**(-1)

Kim, Yesook; Machida, Katsunosuke; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 42; nb. 8; (1986); p. 881 - 890, View in Reaxys 4 of 4

Description (IR Spectroscopy)

Blomquist; Cedergren; Canadian Journal of Chemistry; vol. 46; (1968); p. 1053, View in Reaxys; Zwarich et al.; Journal of Molecular Spectroscopy; vol. 38; (1971); p. 336,338,340-348,351, View in Reaxys Mass Spectrometry (5) Description (Mass Location Spectrometry)

References

GCMS (Gas chro- supporting informatography mass mation spectrometry); Spectrum

Shi, Feng; Tse, Man Kin; Cui, Xinjiang; Goerdes, Dirk; Michalik, Dirk; Thurow, Kerstin; Deng, Youquan; Beller, Matthias; Angewandte Chemie - International Edition; vol. 48; nb. 32; (2009); p. 5912 - 5915, View in Reaxys; Peng, Qiling; Zhang, Yan; Shi, Feng; Deng, Youquan; Chemical Communications; vol. 47; nb. 22; (2011); p. 6476 6478, View in Reaxys

GCMS (Gas chromatography mass spectrometry); Spectrum

Cui, Xinjiang; Shi, Feng; Tse, Man Kin; Goerdes, Dirk; Thurow, Kerstin; Beller, Matthias; Deng, Youquan; Advanced Synthesis and Catalysis; vol. 351; nb. 17; (2009); p. 2949 - 2958, View in Reaxys; Cui, Xinjiang; Shi, Feng; Zhang, Yan; Deng, Youquan; Tetrahedron Letters; vol. 51; nb. 15; (2010); p. 2048 - 2051, View in Reaxys

Spectrum

supporting information

spectrum; electron impact (EI)

Shi, Feng; Tse, Man Kin; Zhou, Shaolin; Pohl, Marga-Martina; Radnik, Joerg; et al.; Journal of the American Chemical Society; vol. 131; (2009); p. 1775 - 1779, View in Reaxys Veith; Oldham; Dettner; Pasteels; Boland; Journal of Chemical Ecology; vol. 23; nb. 2; (1997); p. 429 - 443, View in Reaxys Franchetti et al.; Organic Mass Spectrometry; vol. 13; (1978); p. 106, View in Reaxys

UV/VIS Spectroscopy (2) 1 of 2

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

gaseous matrix

Comment (UV/VIS Spectroscopy)

210 - 380 nm

Hirata, Y.; Lim, E. C.; Journal of Chemical Physics; vol. 72; nb. 10; (1980); p. 5505 - 5510, View in Reaxys 2 of 2

Description (UV/VIS Spectroscopy)

Spectrum

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Smolarek; Journal of Molecular Spectroscopy; vol. 43; (1973); p. 416,617, 420, 422, View in Reaxys Raman Spectroscopy (2) Description (Ram- References an Spectroscopy) Spectrum

Kim, Yesook; Machida, Katsunosuke; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 42; nb. 8; (1986); p. 881 - 890, View in Reaxys

Raman

Zwarich et al.; Journal of Molecular Spectroscopy; vol. 38; (1971); p. 336,338,340-348,351, View in Reaxys

Luminescence Spectroscopy (4) Description (LuReferences minescence Spectroscopy) Luminescence quantum yield

Hirata, Y.; Lim, E. C.; Journal of Chemical Physics; vol. 72; nb. 10; (1980); p. 5505 - 5510, View in Reaxys

Luminescence lifetime

Hirata, Y.; Lim, E. C.; Journal of Chemical Physics; vol. 72; nb. 10; (1980); p. 5505 - 5510, View in Reaxys

Luminescence quenching

Bruehlmann; Huber; Chemical Physics Letters; vol. 66; (1979); p. 353, View in Reaxys

Luminescence

Bruehlmann; Huber; Chemical Physics Letters; vol. 66; (1979); p. 353, View in Reaxys

Phosphorescence Spectroscopy (4) Description Solvent (PhosComment (Phos(Phosphoresphorescence phorescence cence SpectroSpectroscopy) Spectroscopy) scopy)

References

Spectrum

solid matrix

390 - 425 nm

Nagaoka, Shin-ichi; Hirota, Noboru; Bulletin of the Chemical Society of Japan; vol. 56; nb. 11; (1983); p. 3381 - 3389, View in Reaxys

Spectrum

solid matrix

390 - 420 nm

Nagaoka, Shin-ichi; Hirota, Noboru; Journal of Chemical Physics; vol. 74; nb. 3; (1981); p. 1637 - 1644, View in Reaxys

Spectrum

gaseous matrix

390 - 540 nm

Hirata, Y.; Lim, E. C.; Journal of Chemical Physics; vol. 72; nb. 10; (1980); p. 5505 - 5510, View in Reaxys

Phosphorescence

Koyanagi; Goodman; Chemical Physics Letters; vol. 21; (1973); p. 1, View in Reaxys; Koyanagi; Goodman; Chemical Physics Letters; vol. 9; (1971); p. 636, View in Reaxys; Koyanagi; Goodman; Journal of Chemical Physics; vol. 55; (1971); p. 2959,2960,2962,2975, View in Reaxys

Reaxys ID 2076683 View in Reaxys

6/383 CAS Registry Number: 55076-26-1 Chemical Name: [18O]-benzaldehyde; 18O-benzaldehyde; benzaldehyde-18O; <18O>benzaldehyde; (18)O-benzaldehyde; benzaldehyde-(18)O; benzaldehyde-18O Linear Structure Formula: C6H5CH(18)O Molecular Formula: C7H6O Molecular Weight: 108.125 Type of Substance: isocyclic; Isotope or isotope containing compound InChI Key: HUMNYLRZRPPJDN-PPJXEINESA-N Note:

18O

Substance Label (4) Label References 40

Alamillo-Ferrer, Carla; Davidson, Stuart C.; Rawling, Michael J.; Theodoulou, Natalie H.; Campbell, Matthew; Humphreys, Philip G.; Kennedy, Alan R.; Tomkinson, Nicholas C. O.; Organic Letters; vol. 17; nb. 20; (2015); p. 5132 - 5135, View in Reaxys

PhCHO*

Kijima, Masashi; Yamashita, Hiroshi; Kainosho, Masatsune; Sato, Takeo; Journal of Organic Chemistry; vol. 59; nb. 22; (1994); p. 6748 - 6752, View in Reaxys

35/286

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7a-18O, R=Ph, R'=H

Furukawa, Naomichi; Fujii, Takayoshi; Kimura, Takeshi; Fujihara, Hisashi; Chemistry Letters; nb. 6; (1994); p. 1007 - 1010, View in Reaxys

markiert

Fliszar; Carles; Journal of the American Chemical Society; vol. 91; (1969); p. 2637, View in Reaxys; Fliszar et al.; Journal of the American Chemical Society; vol. 90; (1968); p. 1364, View in Reaxys; Castonguay et al.; Canadian Journal of Chemistry; vol. 47; (1969); p. 919,921, View in Reaxys

Boiling Point (2) Boiling Point [°C]

Pressure (Boiling Point) [Torr]

61 - 63.5

References Kobayashi et al.; Bulletin of the Chemical Society of Japan; vol. 44; (1971); p. 2271, View in Reaxys

Chromatographic Data (1) Chromatographic Location data GC (Gas chroma- supporting infortography) mation

Goering,H.L.; Dilgren,R.E.; Journal of the American Chemical Society; vol. 82; (1960); p. 5744 - 5749, View in Reaxys References Alamillo-Ferrer, Carla; Davidson, Stuart C.; Rawling, Michael J.; Theodoulou, Natalie H.; Campbell, Matthew; Humphreys, Philip G.; Kennedy, Alan R.; Tomkinson, Nicholas C. O.; Organic Letters; vol. 17; nb. 20; (2015); p. 5132 - 5135, View in Reaxys

NMR Spectroscopy (1) 1 of 1

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Kijima, Masashi; Yamashita, Hiroshi; Kainosho, Masatsune; Sato, Takeo; Journal of Organic Chemistry; vol. 59; nb. 22; (1994); p. 6748 - 6752, View in Reaxys IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent)

Comment (IR Spectroscopy)

1695 - 1670 cm**(-1)

Brown, Roger F. C.; Browne, Neil R.; Eastwood, Frank W.; Australian Journal of Chemistry; vol. 36; nb. 11; (1983); p. 2355 - 2358, View in Reaxys Mass Spectrometry (11) Description (Mass Location Spectrometry)

References

gas chromatogra- supporting inforphy mass specmation trometry (GCMS); spectrum

Xie, Yinjun; Qian, Bo; Xie, Pan; Huang, Hanmin; Advanced Synthesis and Catalysis; vol. 355; nb. 7; (2013); p. 1315 - 1322, View in Reaxys; Sheet, Debobrata; Bhattacharya, Shrabanti; Paine, Tapan Kanti; Chemical Communications (Cambridge, United Kingdom); vol. 51; nb. 36; (2015); p. 7681 - 7684, View in Reaxys; Alamillo-Ferrer, Carla; Davidson, Stuart C.; Rawling, Michael J.; Theodoulou, Natalie H.; Campbell, Matthew; Humphreys, Philip G.; Kennedy, Alan R.; Tomkinson, Nicholas C. O.; Organic Letters; vol. 17; nb. 20; (2015); p. 5132 - 5135, View in Reaxys

electrospray ionisation (ESI); fragmentation pattern

Rana, Sujoy; Dey, Aniruddha; Maiti, Debabrata; Chemical Communications; vol. 51; nb. 77; (2015); p. 14469 - 14472, View in Reaxys

supporting information

gas chromatography mass spectrometry (GCMS); time-of-flight mass spectra (TOFMS); fragmentation pattern; spectrum electron impact (EI); spectrum

Paria, Sayantan; Chatterjee, Sayanti; Paine, Tapan Kanti; Inorganic Chemistry; vol. 53; nb. 6; (2014); p. 2810 - 2821, View in Reaxys

supporting information

Ema, Tadashi; Miyazaki, Yuki; Shimonishi, Junta; Maeda, Chihiro; Hasegawa, JunYa; Journal of the American Chemical Society; vol. 136; nb. 43; (2014); p. 15270 15279, View in Reaxys

36/286

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gas chromatography mass spectrometry (GCMS); spectrum

Choi, Jongmyung; Kang, Donghyeon; Lee, Kyu Hyung; Lee, Byeongno; Kim, Kyung Joong; Hur, Nam Hwi; RSC Advances; vol. 3; nb. 24; (2013); p. 9402 - 9407, View in Reaxys

GCMS (Gas chro- supporting informatography mass mation spectrometry); Spectrum

Guo, Shengmei; Qian, Bo; Xie, Yinjun; Xia, Chungu; Huang, Hanmin; Organic Letters; vol. 13; nb. 3; (2011); p. 522 - 525, View in Reaxys; Singh, Wangkheimayum Marjit; Pegram, Derek; Duan, Haifeng; Kalita, Diganta; Simone, Paul; Emmert, Gary L.; Zhao, Xuan; Angewandte Chemie - International Edition; vol. 51; nb. 7; (2012); p. 1653 1656, View in Reaxys

ESI (Electrospray ionisation); Spectrum

Kinne, Matthias; Zeisig, Christian; Ullrich, Rene; Kayser, Gernot; Hammel, Kenneth E.; Hofrichter, Martin; Biochemical and Biophysical Research Communications; vol. 397; nb. 1; (2010); p. 18 - 21, View in Reaxys

Spectrum

supporting information

Zhang, Miao; Wang, Qi; Chen, Chuncheng; Ma, Wanhong; Zhao, Jincai; Zang, Ling; Angewandte Chemie, International Edition; vol. 48; nb. 33; (2009); p. 6081 - 6084; Angewandte Chemie; vol. 121; nb. 33; (2009); p. 6197 - 6200, View in Reaxys

Spectrum

Matsumoto, Takahiro; Ohkubo, Kei; Honda, Kaoru; Yazawa, Akiko; Furutachi, Hideki; Fujinami, Shuhei; Fukuzumi, Shunichi; Suzuki, Masatatsu; Journal of the American Chemical Society; vol. 131; nb. 26; (2009); p. 9258 - 9267, View in Reaxys

spectrum

Maiti, Debabrata; Lucas, Heather R.; Narducci Sarjeant, Amy A.; Karlin, Kenneth D.; Journal of the American Chemical Society; vol. 129; nb. 22; (2007); p. 6998 - 6999, View in Reaxys Lines,R.; Utley,J.H.P.; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); (1977); p. 803 - 809, View in Reaxys

Reaxys ID 1856088 View in Reaxys

C+

7/383 CAS Registry Number: 19270-10-1 Chemical Name: Benzoylium cation; benzoyl cation; benzoylium; Benzoyl-kation Linear Structure Formula: C7H5O(1+) Molecular Formula: C7H5O Molecular Weight: 105.116 Type of Substance: isocyclic InChI Key: UIVYRGNJIZIXRC-UHFFFAOYSA-N Note:

Substance Label (3) Label References component A

12, C6H5-CO(+)

Winkler, Michael; Sander, Wolfram; Journal of Organic Chemistry; vol. 71; nb. 17; (2006); p. 6357 - 6367, View in Reaxys

Tab. 1, run 15

Rudenko; Pragst; Russian Journal of Organic Chemistry; vol. 34; nb. 11; (1998); p. 1589 - 1626, View in Reaxys

Derivative (1) Comment (Derivative) <HS3O10>-, B. Benzoesaeurechlorid, Dischwefelsaeure (H2S2O7); IR

References Paul et al.; Journal of the Chemical Society [Section] A: Inorganic, Physical, Theoretical; (1970); p. 2267, View in Reaxys

Association (MCS) (3) 1 of 3

Description (Association Further physical properties of the complex (MCS)) Partner (Association (MCS))

tert-butanol

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Creaser, Colin S.; Williamson, Brian L.; Journal of the Chemical Society, Chemical Communications; nb. 14; (1994); p. 1677 - 1678, View in Reaxys 2 of 3

Description (Association Further physical properties of the complex (MCS)) Partner (Association (MCS))

iso-butanol

Creaser, Colin S.; Williamson, Brian L.; Journal of the Chemical Society, Chemical Communications; nb. 14; (1994); p. 1677 - 1678, View in Reaxys 3 of 3

Description (Association Further physical properties of the complex (MCS)) Partner (Association (MCS))

benzyl alcohol

Creaser, Colin S.; Williamson, Brian L.; Journal of the Chemical Society, Chemical Communications; nb. 14; (1994); p. 1677 - 1678, View in Reaxys Electrochemical Characteristics (1) 1 of 1

Description (Electrochemical Characteristics)

oxidation potential

Solvent (Electrochemical Characteristics)

various solvent(s); fluorosulfonic acid

Temperature (Electrochemical Characteristics) [°C]

-76

Rudenko; Pragst; Russian Journal of Organic Chemistry; vol. 34; nb. 11; (1998); p. 1589 - 1626, View in Reaxys Enthalpy of Formation (1) References Tajima et al.; Bulletin of the Chemical Society of Japan; vol. 46; (1973); p. 3687, View in Reaxys Further Information (2) Description (Fur- References ther Information) Further information

Paul et al.; Journal of the Chemical Society [Section] A: Inorganic, Physical, Theoretical; (1970); p. 2267, View in Reaxys

Further information

Olah,G.A. et al.; Journal of the American Chemical Society; vol. 88; nb. 7; (1966); p. 1488 - 1495, View in Reaxys

Interatomic Distances and Angles (1) Description References Interatomic distances and angles Liquid Phase (1) Description (Liquid Phase)

Davidson et al.; Canadian Journal of Chemistry; vol. 57; (1979); p. 3205,3206, 3208, 3212, View in Reaxys

References

Radial distribution Cleven; Cooks; Garrett; Nogar; Hemberger; Journal of Physical Chemistry; vol. 100; nb. 1; (1996); p. 40 function 46, View in Reaxys Other Thermochemical Data (1) Description (Oth- References er Thermochemical Data) Thermodynamic properties

Davidson et al.; Canadian Journal of Chemistry; vol. 57; (1979); p. 3205,3206, 3208, 3212, View in Reaxys

NMR Spectroscopy (6) 1 of 6

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

17O

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Solvents (NMR Spectro- fluorosulfonic acid; various solvent(s) scopy) Temperature (NMR Spectroscopy) [°C]

-65

Olah, George A.; Iyer, Pradeep S.; Prakash, G. K. Surya; Krishnamurthy, V. V.; Journal of Organic Chemistry; vol. 49; nb. 22; (1984); p. 4317 - 4319, View in Reaxys 2 of 6

Description (NMR Spec- Spin-spin coupling constants troscopy) Temperature (NMR Spectroscopy) [°C]

-65

Comment (NMR Spectroscopy)

13C-13C. Solvent(s): fluorosulphonic acid, further solvent(s)

Olah, George A.; Iyer, Pradeep S.; Prakash, G. K. Surya; Krishnamurthy, V. V.; Journal of the American Chemical Society; vol. 106; nb. 23; (1984); p. 7073 - 7077, View in Reaxys 3 of 6

Description (NMR Spec- Linewidth of NMR absorption troscopy) Olah, George A.; Iyer, Pradeep S.; Prakash, G. K. Surya; Krishnamurthy, V. V.; Journal of Organic Chemistry; vol. 49; nb. 22; (1984); p. 4317 - 4319, View in Reaxys

4 of 6

Description (NMR Spec- NMR troscopy) Larsen; Bouis; Journal of the American Chemical Society; vol. 97; (1975); p. 4418, View in Reaxys

5 of 6

Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Olah,G.A.; Westerman,P.W.; Journal of the American Chemical Society; vol. 96; (1974); p. 2229 - 2230, View in Reaxys 6 of 6

Description (NMR Spec- Spin-spin coupling constants troscopy) Comment (NMR Spectroscopy)

13C-13C

Olah,G.A.; Westerman,P.W.; Journal of the American Chemical Society; vol. 96; (1974); p. 2229 - 2230, View in Reaxys IR Spectroscopy (2) 1 of 2

Description (IR Spectroscopy)

Bands; Spectrum

Solvent (IR Spectroscopy)

dimethyl sulfoxide

Temperature (IR Spectroscopy) [°C]

Location

supporting information

Description (IR Spectroscopy)

Bands

Temperature (IR Spectroscopy) [°C]

-263.15

Winkler, Michael; Sander, Wolfram; Journal of Organic Chemistry; vol. 71; nb. 17; (2006); p. 6357 - 6367, View in Reaxys Mass Spectrometry (3) Description (Mass Comment (Mass Spectrometry) Spectrometry)

References

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spectrum

White, Earl L.; Tabet, Jean-Claude; Bursey, Maurice M.; Organic Mass Spectrometry; vol. 22; (1987); p. 132 - 139, View in Reaxys; Creaser, Colin S.; Williamson, Brian L.; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); nb. 3; (1996); p. 427 - 434, View in Reaxys

spectrum

MIKE (mass ion kinetic energy)

Audier, Henri E.; Milliet, Arielle; Organic Mass Spectrometry; vol. 19; nb. 10; (1984); p. 469 - 472, View in Reaxys

appearance potentials

Tajima et al.; Bulletin of the Chemical Society of Japan; vol. 46; (1973); p. 3687, View in Reaxys

UV/VIS Spectroscopy (1) 1 of 1

Description (UV/VIS Spectroscopy)

UV/VIS

Freiser; Beauchamp; Journal of the American Chemical Society; vol. 99; (1977); p. 3214, View in Reaxys

Reaxys ID 1927509 View in Reaxys

8/383 CAS Registry Number: 33836-85-0 Chemical Name: 4-deuteriobenzaldehyde; 4-deuterio-benzaldehyde Linear Structure Formula: C7H5DO Molecular Formula: C7H6O Molecular Weight: 107.116 Type of Substance: isocyclic InChI Key: HUMNYLRZRPPJDN-MICDWDOJSA-N Note:

O 2H

Boiling Point (1) Boiling Point [°C] 113

Pressure (Boiling Point) [Torr]

References

100

Grundmann,C. et al.; Justus Liebigs Annalen der Chemie; vol. 761; (1972); p. 162 181, View in Reaxys

Magnetic Data (1) Description (Mag- References netic Data) Magnetic properties

Koyanagi et al.; Chemical Physics Letters; vol. 9; (1971); p. 74, View in Reaxys

NMR Spectroscopy (5) 1 of 5

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Van Der Linden, Marco; Borsboom, Judith; Kaspersen, Frans; Kemperman, Gerjan; European Journal of Organic Chemistry; nb. 17; (2008); p. 2989 - 2997, View in Reaxys 2 of 5

Description (NMR Spec- Spin-spin coupling constants troscopy) Solvents (NMR Spectro- acetone-d6 scopy) Temperature (NMR Spectroscopy) [°C]

Comment (NMR Spectroscopy)

2D-13C.

Vujanic, P.; Gacs-Baitz, E.; Meic, Z.; Suste, T.; Smrecki, V.; Magnetic Resonance in Chemistry; vol. 33; nb. 6; (1995); p. 426 - 430, View in Reaxys

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3 of 5

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- acetone-d6 scopy) Berger, Stefan; Diehl, Bernd, W. K.; Tetrahedron Letters; vol. 28; nb. 12; (1987); p. 1243 - 1246, View in Reaxys 4 of 5

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CCl4 scopy) McMahon, Robert J.; Abelt, Christopher J.; Chapman, Orville L.; Johnson, Jeffery W.; Kreil, Curits L.; et al.; Journal of the American Chemical Society; vol. 109; nb. 8; (1987); p. 2456 - 2469, View in Reaxys 5 of 5

Description (NMR Spec- Spin-spin coupling constants troscopy) Solvents (NMR Spectro- acetone-d6 scopy) Comment (NMR Spectroscopy)

2D-13C.

Berger, Stefan; Diehl, Bernd, W. K.; Tetrahedron Letters; vol. 28; nb. 12; (1987); p. 1243 - 1246, View in Reaxys IR Spectroscopy (3) 1 of 3

Description (IR Spectroscopy)

Spectrum

Solvent (IR Spectroscopy)

KBr

Comment (IR Spectroscopy)

400 - 200 cm**(-1)

Kim, Yesook; Machida, Katsunosuke; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 42; nb. 8; (1986); p. 881 - 890, View in Reaxys 2 of 3

Description (IR Spectroscopy)

Spectrum

Solvent (IR Spectroscopy)

KBr

Comment (IR Spectroscopy)

1800 - 1400 cm**(-1)

Kim, Yesook; Machida, Katsunosuke; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 42; nb. 8; (1986); p. 881 - 890, View in Reaxys 3 of 3

Description (IR Spectroscopy)

Zwarich et al.; Journal of Molecular Spectroscopy; vol. 38; (1971); p. 336,338,340-348,351, View in Reaxys UV/VIS Spectroscopy (1) 1 of 1

Description (UV/VIS Spectroscopy)

Spectrum

Smolarek; Journal of Molecular Spectroscopy; vol. 43; (1973); p. 416,617, 420, 422, View in Reaxys Raman Spectroscopy (2) Description (Ram- References an Spectroscopy) Spectrum

Kim, Yesook; Machida, Katsunosuke; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 42; nb. 8; (1986); p. 881 - 890, View in Reaxys

Raman

Zwarich et al.; Journal of Molecular Spectroscopy; vol. 38; (1971); p. 336,338,340-348,351, View in Reaxys

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Phosphorescence Spectroscopy (1) Description References (Phosphorescence Spectroscopy) Phosphorescence Koyanagi; Goodman; Chemical Physics Letters; vol. 21; (1973); p. 1, View in Reaxys; Koyanagi; Goodman; Journal of Chemical Physics; vol. 55; (1971); p. 2959,2960,2962,2975, View in Reaxys

Reaxys ID 2040028 View in Reaxys

9/383 CAS Registry Number: 14734-27-1 Chemical Name: [carboxyl-14C]benzaldehyde; benzaldehyde[carbonyl-14C]; benzaldehyde-α-14C; [7-14C]benzaldehyde; [14C]benzaldehyde; [α-14 C]benzaldehyde Linear Structure Formula: C6 (14)CH6O Molecular Formula: C7H6O Molecular Weight: 108.113 Type of Substance: isocyclic InChI Key: HUMNYLRZRPPJDN-ZQBYOMGUSA-N Note:

14C

Substance Label (5) Label References Ph(14C)HO

Ho, Jonathan Z.; Elmore, Charles S.; Wallace, Michael A.; Yao, Dan; Braun, Matthew P.; Dean, Dennis C.; Melillo, David G.; Chen, Cheng-Yi; Helvetica Chimica Acta; vol. 88; nb. 5; (2005); p. 1040 - 1047, View in Reaxys

Matloubi, Hojatollah; Shafiee, Abbas; Saemian, Nader; Shirvani, Gholamhossein; Daha, Fariba Johari; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 47; nb. 1; (2004); p. 31 - 36, View in Reaxys

Le, Diem Duy; Zhang, Yinsheng; Chien, David H.; Moravek, Josef; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 43; nb. 11; (2000); p. 1119 - 1125, View in Reaxys

Ph%14&CHO

Elmore, Charles S.; Dean, Dennis C.; Melillo, David G.; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 43; nb. 11; (2000); p. 1135 - 1144, View in Reaxys

Woo, Peter W. K.; Hartman, Jon; Huang, Yun; Nanninga, Thomas; Bauman, Kelvin; Butler, Donald E.; Rubin, John R.; Lee, Helen T.; Huang, Che C.; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 42; nb. 2; (1999); p. 121 - 127, View in Reaxys

Derivative (1) Comment (Derivative) Phenylhydrazon: mp: 155,5grad Boiling Point (1) Boiling Point [°C] 59 - 60

References Marton et al.; Acta Chimica Academiae Scientiarum Hungaricae; vol. 25; (1960); p. 115,119, View in Reaxys

Pressure (Boiling Point) [Torr]

References

Luther; Koch; Chemische Berichte; vol. 99; (1966); p. 2227,2236, View in Reaxys

Crystal Property Description (1) References Volford; Harsanyi; ; vol. 9; nb. 2; (1973); p. 219 - 230, View in Reaxys Further Information (1) Description (Fur- References ther Information) Further information

Holmstead et al.; Journal of Agricultural and Food Chemistry; vol. 26; (1978); p. 590,592, View in Reaxys

NMR Spectroscopy (1) 1 of 1

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

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Solvents (NMR Spectro- CDCl3 scopy) Azim, Elmostafa; Dupuy, Jean Michel; Lepage, Francis; Veyre, Annie; Madelmont, Jean Claude; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 39; nb. 11; (1997); p. 907 - 914, View in Reaxys IR Spectroscopy (2) 1 of 2

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

KBr

Description (IR Spectroscopy)

Bands

Yoshitake et al.; Journal of Labelled Compounds; vol. 9; (1973); p. 537,541, View in Reaxys Mass Spectrometry (1) References Holmstead et al.; Journal of Agricultural and Food Chemistry; vol. 26; (1978); p. 590,592, View in Reaxys

Reaxys ID 2430075 View in Reaxys

10/383 CAS Registry Number: 66154-03-8 Chemical Name: 2-deuteriobenzaldehyde; 2-deuterobenzaldehyde; 2-deuterio-benzaldehyde Linear Structure Formula: C7H5O(2)H Molecular Formula: C7H6O Molecular Weight: 107.116 Type of Substance: isocyclic InChI Key: HUMNYLRZRPPJDN-QYKNYGDISA-N Note:

Substance Label (2) Label References 2a-d1

Santhoshkumar, Rajagopal; Mannathan, Subramaniyan; Cheng, Chien-Hong; Journal of the American Chemical Society; vol. 137; nb. 51; (2015); p. 16116 - 16120, View in Reaxys

1a-d1

Chen, Shuyou; Yu, Jintao; Jiang, Yan; Chen, Fan; Cheng, Jiang; Organic Letters; vol. 15; nb. 18; (2013); p. 4754 - 4757, View in Reaxys

Derivative (1) Comment (Derivative)

References

2,4-Dinitrophenyl- Harris; Roth; Journal of Organic Chemistry; vol. 44; (1979); p. 2004,2005, 2006, View in Reaxys hydrazon <C13H9DN4O4>: F: 237-239grad Boiling Point (1) Boiling Point [°C] 64

Pressure (Boiling Point) [Torr]

References

1.7

Imhof, Wolfgang; Goebel, Angela; Ohlmann, Dietmar; Flemming, Joachim; Fritzsche, Hartmut; Journal of Organometallic Chemistry; vol. 584; nb. 1; (1999); p. 33 - 43, View in Reaxys

Crystal Property Description (1) Colour & Other Location Properties colourless

supporting information

References Inamoto, Kiyofumi; Saito, Tadataka; Hiroya, Kou; Doi, Takayuki; Journal of Organic Chemistry; vol. 75; nb. 11; (2010); p. 3900 - 3903, View in Reaxys

NMR Spectroscopy (10)

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1 of 10

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

400

Location

supporting information

Inamoto, Kiyofumi; Saito, Tadataka; Hiroya, Kou; Doi, Takayuki; Journal of Organic Chemistry; vol. 75; nb. 11; (2010); p. 3900 - 3903, View in Reaxys 2 of 10

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

100

Location

supporting information

Inamoto, Kiyofumi; Saito, Tadataka; Hiroya, Kou; Doi, Takayuki; Journal of Organic Chemistry; vol. 75; nb. 11; (2010); p. 3900 - 3903, View in Reaxys 3 of 10

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

500

Location

supporting information

Stokes, Benjamin J.; Richert, Kathleen J.; Driver, Tom G.; Journal of Organic Chemistry; vol. 74; nb. 17; (2009); p. 6442 - 6451, View in Reaxys 4 of 10

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

125

Location

supporting information

Stokes, Benjamin J.; Richert, Kathleen J.; Driver, Tom G.; Journal of Organic Chemistry; vol. 74; nb. 17; (2009); p. 6442 - 6451, View in Reaxys 5 of 10

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy) Temperature (NMR Spectroscopy) [°C]

24.85

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Frequency (NMR Spectroscopy) [MHz]

200

Imhof, Wolfgang; Goebel, Angela; Ohlmann, Dietmar; Flemming, Joachim; Fritzsche, Hartmut; Journal of Organometallic Chemistry; vol. 584; nb. 1; (1999); p. 33 - 43, View in Reaxys 6 of 10

Nucleus (NMR Spectroscopy)

Coupling Nuclei

Solvents (NMR Spectro- CDCl3 scopy) Temperature (NMR Spectroscopy) [°C]

24.85

Frequency (NMR Spectroscopy) [MHz]

200

Imhof, Wolfgang; Goebel, Angela; Ohlmann, Dietmar; Flemming, Joachim; Fritzsche, Hartmut; Journal of Organometallic Chemistry; vol. 584; nb. 1; (1999); p. 33 - 43, View in Reaxys 7 of 10

Nucleus (NMR Spectroscopy)

13C

Coupling Nuclei

Solvents (NMR Spectro- CDCl3 scopy) Temperature (NMR Spectroscopy) [°C]

24.85

Frequency (NMR Spectroscopy) [MHz]

50.32

Imhof, Wolfgang; Goebel, Angela; Ohlmann, Dietmar; Flemming, Joachim; Fritzsche, Hartmut; Journal of Organometallic Chemistry; vol. 584; nb. 1; (1999); p. 33 - 43, View in Reaxys 8 of 10

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- CDCl3 scopy) Temperature (NMR Spectroscopy) [°C]

24.85

Frequency (NMR Spectroscopy) [MHz]

50.32

Imhof, Wolfgang; Goebel, Angela; Ohlmann, Dietmar; Flemming, Joachim; Fritzsche, Hartmut; Journal of Organometallic Chemistry; vol. 584; nb. 1; (1999); p. 33 - 43, View in Reaxys 9 of 10

Description (NMR Spec- Spin-spin coupling constants troscopy) Solvents (NMR Spectro- acetone-d6 scopy) Temperature (NMR Spectroscopy) [°C]

Comment (NMR Spectroscopy)

2D-13C.

Vujanic, P.; Gacs-Baitz, E.; Meic, Z.; Suste, T.; Smrecki, V.; Magnetic Resonance in Chemistry; vol. 33; nb. 6; (1995); p. 426 - 430, View in Reaxys 10 of 10

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

45/286

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Description (IR Spectroscopy)

Bands

Location

supporting information

Comment (IR Spectroscopy)

film

Inamoto, Kiyofumi; Saito, Tadataka; Hiroya, Kou; Doi, Takayuki; Journal of Organic Chemistry; vol. 75; nb. 11; (2010); p. 3900 - 3903, View in Reaxys Mass Spectrometry (4) Description (Mass Location Spectrometry)

References

Spectrum

supporting information

Inamoto, Kiyofumi; Saito, Tadataka; Hiroya, Kou; Doi, Takayuki; Journal of Organic Chemistry; vol. 75; nb. 11; (2010); p. 3900 - 3903, View in Reaxys

HRMS (High resolution mass spectrometry); Spectrum

supporting information

Inamoto, Kiyofumi; Saito, Tadataka; Hiroya, Kou; Doi, Takayuki; Journal of Organic Chemistry; vol. 75; nb. 11; (2010); p. 3900 - 3903, View in Reaxys

spectrum; electron impact (EI)

Imhof, Wolfgang; Goebel, Angela; Ohlmann, Dietmar; Flemming, Joachim; Fritzsche, Hartmut; Journal of Organometallic Chemistry; vol. 584; nb. 1; (1999); p. 33 - 43, View in Reaxys McCollum; Meyerson; Journal of the American Chemical Society; vol. 85; (1963); p. 1739, View in Reaxys

Reaxys ID 4934690 View in Reaxys

11/383 CAS Registry Number: 108090-98-8 Chemical Name: magnesium iodide * 6 benzaldehyde; benzaldehyde ; compound with magnesium iodide; Benzaldehyd; Verbindung mit Magnesiumjodid; Magnesiumiodid * 6 Benzaldehyd Linear Structure Formula: MgI2*6C6H5CHO Molecular Formula: 6C7H6O*I2Mg Molecular Weight: 914.858 Type of Substance: isocyclic InChI Key: IKIPYUCXNUQKPM-UHFFFAOYSA-N Note:

I2Mg

Melting Point (2) 1 of 2

Melting Point [°C]

139

Menschutkin; Zhurnal Russkago Fiziko-Khimicheskago Obshchestva; vol. 38; (1906); p. 1318; Chem. Zentralbl.; vol. 77; nb. II; (1906); p. 1838, View in Reaxys; Menschutkin; Z. a. Ch.; vol. 53; (1907); p. 27, View in Reaxys 2 of 2

Melting Point [°C]

139

Menschutkin, B.; Z. Anorg. Chem.; vol. 53; (1907); p. 27 - 27, View in Reaxys; Menschutkin, B.; Z. Anorg. Chem.; vol. 53; (1907); p. 28 - 28, View in Reaxys; Menschutkin, B.; Z. Anorg. Chem.; vol. 53; (1907); p. 30 - 30, View in Reaxys; Menschutkin, B.; Zh. Russ. Fiz. - Khim. O - va., Chast Khim.; vol. 38; (1906); p. 1318 - 1318, View in Reaxys; Menschutkin, B.; Zh. Russ. Fiz. - Khim. O - va., Chast Khim.; vol. 38; (1906); p. 1320 - 1320, View in Reaxys; Menschutkin, B.; Zh. Russ. Fiz. - Khim. O - va., Chast Khim.; vol. 38; (1906); p. 1325 - 1325, View in Reaxys; Menschutkin, B.; Izvestija Peterburgskago politechn.Inst.techn.Otdeleni.(russ.); vol. 6; (1906); p. 40 - 40, View in Reaxys; Menschutkin, B.; Izvestija Peterburgskago politechn.Inst.techn.Otdeleni.(russ.); vol. 6; (1906); p. 45 - 45, View in Reaxys; Menschutkin, B.; Izvestija Peterburgskago politechn.Inst.techn.Otdeleni.(russ.); vol. 6; (1906); p. 56 - 56, View in Reaxys; vol. Mg: MVol.B1; 87, page 186 - 188, View in Reaxys; vol. Mg: MVol.B1; 89, page 190 - 192 ; (from Gmelin), View in Reaxys Crystal Property Description (1)

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Colour & Other Properties

References

weisse Blaetter

Use (1) Laboratory Use and Handling deliquescent in air;

References Menschutkin, B.; Z. Anorg. Chem.; vol. 53; (1907); p. 27 - 27, View in Reaxys; Menschutkin, B.; Zh. Russ. Fiz. - Khim. O - va., Chast Khim.; vol. 38; (1906); p. 1318 - 1318, View in Reaxys; Menschutkin, B.; Izvestija Peterburgskago politechn.Inst.techn.Otdeleni.(russ.); vol. 6; (1906); p. 40 - 40, View in Reaxys; vol. Mg: MVol.B1; 89, page 190 - 192 ; (from Gmelin), View in Reaxys

Reaxys ID 1927510 View in Reaxys

12/383 CAS Registry Number: 39508-55-9 Chemical Name: <formyl-3H>benzaldehyde; [1-3H]-benzaldehyde; [α-3 H]benzaldehyde; <7-3H>-Benzaldehyd; (α-T)-Benzaldehyd; Benzaldehyd-α-t; Benzaldehyd-t(1) Linear Structure Formula: C7H5TO Molecular Formula: C7H6O Molecular Weight: 108.116 Type of Substance: isocyclic InChI Key: HUMNYLRZRPPJDN-NGIXYFTOSA-N Note:

Substance Label (4) Label References 5

Augustyniak; Suchecki; Jemielity; Kanski; Kanska; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 45; nb. 7; (2002); p. 559 - 567, View in Reaxys

I-α-t

Swain et al.; Journal of the American Chemical Society; vol. 101; (1979); p. 3576,3579, View in Reaxys

Fetizon et al.; Tetrahedron; vol. 29; (1973); p. 1011, View in Reaxys

markiert

Simon; Moldenhauer; Chemische Berichte; vol. 100; nb. 6; (1967); p. 1949, View in Reaxys; Streitwieser; Mares; Journal of the American Chemical Society; vol. 90; (1968); p. 2444, View in Reaxys

Derivative (2) Comment (Derivative)

References

2,4-Dinitrophenyl- Swain et al.; Journal of the American Chemical Society; vol. 101; (1979); p. 3576,3579, View in Reaxys hydrazon: F: 241-242.2grad Semicarbazon: F: 220.2-221.1grad Boiling Point (3) Boiling Point [°C]

Swain et al.; Journal of the American Chemical Society; vol. 101; (1979); p. 3576,3579, View in Reaxys

Pressure (Boiling Point) [Torr]

References

69 - 69.7

17 - 18

Swain et al.; Journal of the American Chemical Society; vol. 101; (1979); p. 3576,3579, View in Reaxys

74 - 74.4

20 - 21

Swain et al.; Journal of the American Chemical Society; vol. 101; (1979); p. 3576,3579, View in Reaxys

59 - 60

Luther; Koch; Chemische Berichte; vol. 99; (1966); p. 2227,2236, View in Reaxys

NMR Spectroscopy (1) 1 of 1

Description (NMR Spec- NMR troscopy) Fetizon et al.; Tetrahedron; vol. 29; (1973); p. 1011, View in Reaxys

IR Spectroscopy (1)

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1 of 1

Description (IR Spectroscopy)

Fetizon et al.; Tetrahedron; vol. 29; (1973); p. 1011, View in Reaxys

Reaxys ID 4934710 View in Reaxys

13/383 CAS Registry Number: 108090-98-8 Chemical Name: magnesium bromide * 3 benzaldehyde; benzaldehyde ; compound with magnesium bromide; Benzaldehyd; Verbindung mit Magnesiumbromid; Magnesiumbromid * 3 Benzaldehyd Linear Structure Formula: MgBr2*3C6H5CHO Molecular Formula: Br2Mg*3C7H6O Molecular Weight: 502.485 Type of Substance: isocyclic InChI Key: GSXSKXUYGINWLE-UHFFFAOYSA-N Note:

Br2Mg

Melting Point (2) 1 of 2

Melting Point [°C]

159

Melting Point [°C]

159

Menschutkin, B.; Z. Anorg. Chem.; vol. 53; (1907); p. 26 - 26, View in Reaxys; Menschutkin, B.; Z. Anorg. Chem.; vol. 53; (1907); p. 28 - 28, View in Reaxys; Menschutkin, B.; Z. Anorg. Chem.; vol. 53; (1907); p. 30 - 30, View in Reaxys; Menschutkin, B.; Zh. Russ. Fiz. - Khim. O - va., Chast Khim.; vol. 38; (1906); p. 1318 - 1318, View in Reaxys; Menschutkin, B.; Zh. Russ. Fiz. - Khim. O - va., Chast Khim.; vol. 38; (1906); p. 1322 - 1322, View in Reaxys; Menschutkin, B.; Zh. Russ. Fiz. - Khim. O - va., Chast Khim.; vol. 38; (1906); p. 1324 - 1324, View in Reaxys; vol. Mg: MVol.B1; 78, page 167 - 170, View in Reaxys; vol. Mg: MVol.B1; 81, page 174 - 176 ; (from Gmelin), View in Reaxys Crystal Phase (1) Description (Crys- References tal Phase) slabs

Menschutkin, B.; Z. Anorg. Chem.; vol. 53; (1907); p. 26 - 26, View in Reaxys; Menschutkin, B.; Zh. Russ. Fiz. - Khim. O - va., Chast Khim.; vol. 38; (1906); p. 1318 - 1318, View in Reaxys; vol. Mg: MVol.B1; 81, page 174 - 176 ; (from Gmelin), View in Reaxys

Crystal Property Description (1) Colour & Other References Properties weisse Blaetter

Reaxys ID 5323228 View in Reaxys

14/383 Chemical Name: benzoyl hexachloroantimonate; benzoylhexachloroantimonate; phenyloxocarbonium hexachloroantimonate Linear Structure Formula: C6H5CO(1+)*{SbCl6} (1-)=C H CO{SbCl } 6 5 6 Molecular Formula: C7H5O*Cl6Sb Molecular Weight: 439.584 Type of Substance: isocyclic; Coordination compound InChI Key: XBKCCORNCRGYAJ-UHFFFAOYSA-H Note:

-1 Cl C+ O

Cl Sb Cl (v6)

Substance Label (3) Label References

48/286

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Borodaev, S. V.; Zubkova, O. V.; Luk'yanov, S. M.; Journal of Organic Chemistry USSR (English Translation); vol. 24; (1988); p. 1662 - 1666; Zhurnal Organicheskoi Khimii; vol. 24; nb. 9; (1988); p. 1843 - 1848, View in Reaxys

III

Borodaev, S. V.; Luk'yanov, S. M.; Journal of Organic Chemistry USSR (English Translation); vol. 21; nb. 10; (1985); p. 2027 - 2028; Zhurnal Organicheskoi Khimii; vol. 21; nb. 10; (1985); p. 2215 - 2216, View in Reaxys

Luk'yanov, S. M.; Borodaev, S. V.; Journal of Organic Chemistry USSR (English Translation); (1983); p. 400; Zhurnal Organicheskoi Khimii; vol. 19; nb. 2; (1983); p. 458 - 459, View in Reaxys

Solubility (MCS) (1) 1 of 1

Comment (Solubility (MCS))

sol. in SO2;

Jander, G.; Hecht, H.; Z. Anorg. Chem.; vol. 250; (1942); p. 304 - 311, View in Reaxys; Seel, F.; Bauer, H.; Zeitschrift fuer Naturforschung; vol. 2 b; (1947); p. 297 - 400, View in Reaxys; Seel, F.; Z. Anorg. Chem.; vol. 252; (1943); p. 24 - 41, View in Reaxys; vol. S: MVol.B1; 146, page 319 - 322 ; (from Gmelin), View in Reaxys

Reaxys ID 3688595 View in Reaxys

15/383

Chemical Name: 2 benzaldehyde * dihydrogen disulfide; benzaldehyde ; disulfide; Benzaldehyd; Disulfid; 2 Benzaldehyd * Diwasserstoffdisulfid Linear Structure Formula: 2C6H5CHO*H2S2 Molecular Formula: 2C7H6O*H2S2 Molecular Weight: 278.396 Type of Substance: isocyclic InChI Key: XFCMSXVEZDLYFM-UHFFFAOYSA-N Note:

Melting Point (1) 1 of 1

Melting Point [°C]

Solvent (Melting Point)

diethyl ether; petroleum ether

Comment (Melting Point)

Decomposition.

Bloch; Hoehn; Bugge; Journal fuer Praktische Chemie (Leipzig); vol. <2> 82; (1910); p. 473,481, View in Reaxys; Bugge; Bloch; Journal fuer Praktische Chemie (Leipzig); vol. <2> 82; (1910); p. 517, View in Reaxys

Reaxys ID 16843258 View in Reaxys

16/383 Chemical Name: 2 benzaldehyde * H2S3; 2 Benzaldehyd * H2S3 Linear Structure Formula: 2C6H5COH*H2S3 Molecular Formula: 2C7H6O*H2S3 Molecular Weight: 310.462 InChI Key: DCOBCUDBNQTFFT-UHFFFAOYSA-N Note:

O 2

Reaxys ID 21366061 View in Reaxys

17/383 Linear Structure Formula: MgBr2#C6H5CHO Type of Substance: mixture (composition partially given) Composition: Comp. Name: magnesium bromide; benzaldehyde Note:

No Structure

Liquid/Solid Systems (MCS) (2)

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1 of 2

System Component

magnesium bromide * 3 benzaldehyde

Description (Liquid/Solid Melting diagram Systems (MCS)) Menschutkin, B.; Z. Anorg. Chem.; vol. 53; (1907); p. 26 - 26, View in Reaxys; Menschutkin, B.; Z. Anorg. Chem.; vol. 53; (1907); p. 28 - 28, View in Reaxys; Menschutkin, B.; Z. Anorg. Chem.; vol. 53; (1907); p. 30 - 30, View in Reaxys; Menschutkin, B.; Zh. Russ. Fiz. - Khim. O - va., Chast Khim.; vol. 38; (1906); p. 1318 - 1318, View in Reaxys; Menschutkin, B.; Zh. Russ. Fiz. - Khim. O - va., Chast Khim.; vol. 38; (1906); p. 1322 - 1322, View in Reaxys; Menschutkin, B.; Zh. Russ. Fiz. - Khim. O - va., Chast Khim.; vol. 38; (1906); p. 1324 - 1324, View in Reaxys; vol. Mg: MVol.B1; 78, page 167 - 170 ; (from Gmelin), View in Reaxys

Reaxys ID 1932816 View in Reaxys

18/383 CAS Registry Number: 14132-11-7 Chemical Name: benzaldehyde-2,4,6-d3; 2,4,6-trideuterio-benzaldehyde; 2,4,6-Trideuterio-benzaldehyd; (2,4,6-D3)-Benzaldehyd; Benzaldehyd-2,4,6-d(3); Benzaldehyd-2,4,6-d3 Linear Structure Formula: C7H3D3O Molecular Formula: C7H6O Molecular Weight: 109.1 Type of Substance: isocyclic InChI Key: HUMNYLRZRPPJDN-NHPOFCFZSA-N Note:

Substance Label (3) Label References 10

Mantsch et al.; Journal of the American Chemical Society; vol. 96; (1974); p. 256, View in Reaxys

markiert

Bowie et al.; Tetrahedron; vol. 24; (1968); p. 3965, View in Reaxys

Ronayne et al.; Journal of the American Chemical Society; vol. 88; (1966); p. 4980,4984, View in Reaxys

NMR Spectroscopy (1) 1 of 1

Description (NMR Spec- Spin-lattice relaxation time (T1) troscopy) Comment (NMR Spectroscopy)

2H-NMR

Mantsch et al.; Journal of the American Chemical Society; vol. 96; (1974); p. 256, View in Reaxys ESR Spectroscopy (1) 1 of 1

Description (ESR Spectroscopy)

ESR-hyperfine coupling constants

Krusic; Rettig; Journal of the American Chemical Society; vol. 92; (1970); p. 722, View in Reaxys

Reaxys ID 3898871 View in Reaxys

O O–

19/383 Chemical Name: benzoic acid ; compound with benzaldehyde; Benzoesaeure; Verbindung mit Benzaldehyd; Benzoesaeure; Kupfer(II)-benzoat - Verbindung mit Benzaldehyd Linear Structure Formula: Cu(2+)*2C6H5CO2 (1-)*C H CHO=Cu(C H CO )2*C H CHO 6 5 6 5 2 6 5 Molecular Formula: 2C7H5O2*C7H6O*Cu Molecular Weight: 411.901 Type of Substance: isocyclic

Cu 2+

2 O

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InChI Key: CCFZKLPFSMDIQF-UHFFFAOYSA-M Note: Related Structure (2) Related Structure References Die frueher (s. E. II 84; E III 376) als Monohydrate beschriebenen Praeparate enthalten nach Ausweis des IRSpektrums kein H2O.

Gillard et al.; Journal of the Chemical Society; (1964); p. 2838, View in Reaxys

zur Zusammensetzung.

Briggs; Saenger; Wardlaw; Journal of the Chemical Society; (1931); p. 2555, View in Reaxys

Crystal Property Description (1) Colour & Other References Properties bluegreen

Davis; Green; Journal of the American Chemical Society; vol. 62; (1940); p. 3014, View in Reaxys; vol. Cu: MVol.B2; 48, page 724 - 726 ; (from Gmelin), View in Reaxys

Reaxys ID 3914549 View in Reaxys

20/383

CAS Registry Number: 85600-35-7 Chemical Name: benzaldehyde ; compound with antimony (III)chloride; Benzaldehyd; Verbindung mit Antimon(III)-chlorid; Benzaldehyd; Verbindung mit Antimontrichlorid Linear Structure Formula: SbCl3*C6H5CHO Molecular Formula: C7H6O*Cl3Sb Molecular Weight: 334.233 Type of Substance: isocyclic InChI Key: PEFPDPSRBYIJRV-UHFFFAOYSA-K Note:

Melting Point (2) 1 of 2

Melting Point [°C]

43.5

Menschutkin; Zhurnal Russkago Fiziko-Khimicheskago Obshchestva; vol. 44; (1912); p. 1031; Chem. Zentralbl.; vol. 84; nb. I; (1913); p. 804, View in Reaxys 2 of 2

Melting Point [°C]

43.5

Mensutkin, B. N.; Zh. Russ. Fiz. - Khim. O - va., Chast Khim.; vol. 44; (1912); p. 1118 - 1128, View in Reaxys; vol. Sb: MVol.B2; 9.4, page 436 - 438 ; (from Gmelin), View in Reaxys Crystal Property Description (1) Colour & Other References Properties Tafeln

Menschutkin; Zhurnal Russkago Fiziko-Khimicheskago Obshchestva; vol. 44; (1912); p. 1031; Chem. Zentralbl.; vol. 84; nb. I; (1913); p. 804, View in Reaxys

Liquid/Solid Systems (MCS) (1) 1 of 1

Description (Liquid/Solid Eutectic Systems (MCS)) Temperature (Liquid/ Solid Systems (MCS)) [°C]

Partner (Liquid/Solid Systems (MCS))

antimony trichloride

Menschutkin; Zhurnal Russkago Fiziko-Khimicheskago Obshchestva; vol. 44; (1912); p. 1031; Chem. Zentralbl.; vol. 84; nb. I; (1913); p. 804, View in Reaxys Transition Point(s) of Crystalline Modification(s) (2)

51/286

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Change of Modifi- References cation from I to II

Kyuntsel', I. A.; Journal of Structural Chemistry; vol. 24; (1983); p. 137 - 138; Zhurnal Strukturnoi Khimii; vol. 24/1; (1983); p. 146 - 148 ; (from Gmelin), View in Reaxys

from II to III

Kyuntsel', I. A.; Journal of Structural Chemistry; vol. 24; (1983); p. 137 - 138; Zhurnal Strukturnoi Khimii; vol. 24/1; (1983); p. 146 - 148 ; (from Gmelin), View in Reaxys

NQR Spectroscopy (1) Description (NQR Nucleus (NQR Spectroscopy) Spectroscopy) Nuclear quadrupole coupling constants

References

121Sb

Kjuntsel, I. A.; Gordeev, A. D.; Journal of Molecular Structure; vol. 83; (1982); p. 357 360 ; (from Gmelin), View in Reaxys

Raman Spectroscopy (1) Description (Ram- Comment (Raman Spectroscopy) an Spectroscopy) Bands

References Raskin; Optika i Spektroskopiya; vol. 1; (1956); p. 516; Chem.Abstr.; (1957); p. 5554, View in Reaxys

3100-30 cm-1

Reaxys ID 4176385 View in Reaxys

21/383 CAS Registry Number: 100-52-7 Chemical Name: benzaldehyde anion radical; benzaldehyde radical anion Linear Structure Formula: C7H6O(1-) Molecular Formula: C7H6O Molecular Weight: 106.124 Type of Substance: isocyclic InChI Key: HUMNYLRZRPPJDN-UHFFFAOYSA-N Note:

-1 O

Substance Label (4) Label References peak A from 1b

Gard; Hanquet; Rouiller; Mugnier; Lessard; Canadian Journal of Chemistry; vol. 74; nb. 1; (1996); p. 55 63, View in Reaxys

Casarini, D.; Lunazzi, L.; Placucci, G.; Ishida, T.; Ishii, A.; Okazaki, R.; Journal of Organic Chemistry; vol. 53; nb. 7; (1988); p. 1582 - 1584, View in Reaxys

Karpinets, A. P.; Bezuglyi, V. D.; Lizenko, N. V.; Pyaterikov, V. V.; J. Gen. Chem. USSR (Engl. Transl.); vol. 57; nb. 2; (1987); p. 449 - 452,391 - 393, View in Reaxys

p-X-C6H6CHO %.-&, X=H

Svaan, Morten; Parker, Vernon D.; Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry; vol. 39; nb. 5; (1985); p. 401 - 404, View in Reaxys

Association (MCS) (1) 1 of 1

Description (Association Association with compound (MCS)) Solvent (Association (MCS))

dimethylformamide

Temperature (Association (MCS)) [°C]

24.9

Partner (Association (MCS))

Li(1+)

Karpinets, A. P.; Bezuglyi, V. D.; Lizenko, N. V.; Pyaterikov, V. V.; J. Gen. Chem. USSR (Engl. Transl.); vol. 57; nb. 2; (1987); p. 449 - 452,391 - 393, View in Reaxys ESR Spectroscopy (3) 1 of 3

Description (ESR Spectroscopy)

ESR-hyperfine coupling constants

Comment (ESR Spectroscopy)

1H.

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Casarini, D.; Lunazzi, L.; Placucci, G.; Ishida, T.; Ishii, A.; Okazaki, R.; Journal of Organic Chemistry; vol. 53; nb. 7; (1988); p. 1582 - 1584, View in Reaxys 2 of 3

Description (ESR Spectroscopy)

Signals

Casarini, D.; Lunazzi, L.; Placucci, G.; Ishida, T.; Ishii, A.; Okazaki, R.; Journal of Organic Chemistry; vol. 53; nb. 7; (1988); p. 1582 - 1584, View in Reaxys 3 of 3

Description (ESR Spectroscopy)

g-factor

Casarini, D.; Lunazzi, L.; Placucci, G.; Ishida, T.; Ishii, A.; Okazaki, R.; Journal of Organic Chemistry; vol. 53; nb. 7; (1988); p. 1582 - 1584, View in Reaxys

Reaxys ID 4937392 View in Reaxys

22/383 CAS Registry Number: 108090-98-8 Chemical Name: HgCl2*benzaldehyde; benzaldehyde ; compound with mercury (II)-chloride; Benzaldehyd; Verbindung mit Quecksilber(II)-chlorid; HgCl2*Benzaldehyd Linear Structure Formula: HgCl2*C7H6O Molecular Formula: C7H6O*Cl2Hg Molecular Weight: 377.62 Type of Substance: isocyclic InChI Key: RICZANJJFAWHCR-UHFFFAOYSA-N Note:

Cl 2Hg

Melting Point (2) 1 of 2

Melting Point [°C]

Marini-Bettolo; Paoloni; Gazzetta Chimica Italiana; vol. 75; (1945); p. 78,83, View in Reaxys 2 of 2

Melting Point [°C]

vol. Hg: MVol.B4; 1.5, page 1313 - 1319, View in Reaxys; Marini-Bettolo, G. B.; Paoloni, L.; Gazzetta Chimica Italiana; vol. 75; (1945); p. 78 - 86 ; (from Gmelin), View in Reaxys Crystal Property Description (1) Colour & Other References Properties white Use (1) Laboratory Use and Handling no decompn. for several days when standing over H2SO4

vol. Hg: MVol.B4; 1.5, page 1313 - 1319, View in Reaxys; Stolle, R.; Ber. Dtsch. Chem. Ges.; vol. 35; (1902); p. 1590 - 1591 ; (from Gmelin), View in Reaxys References vol. Hg: MVol.B4; 1.5, page 1313 - 1319, View in Reaxys; Marini-Bettolo, G. B.; Paoloni, L.; Gazzetta Chimica Italiana; vol. 75; (1945); p. 78 - 86 ; (from Gmelin), View in Reaxys

Reaxys ID 6188067 View in Reaxys

23/383 Chemical Name: [carbonyl-11C]benzaldehyde; <1-11C>benzaldehyde; [11C]Benzaldehyde; [1-11C]benzaldehyde Linear Structure Formula: C6 (11)CH6O Molecular Formula: C7H6O Molecular Weight: 105.113 Type of Substance: isocyclic InChI Key: HUMNYLRZRPPJDN-KWCOIAHCSA-N Note:

11C

Substance Label (3) Label References

53/286

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[%11&C]7

Dahl, Kenneth; Itsenko, Oleksiy; Rahman, Obaidur; Ulin, Johan; Sjöberg, Carl-Olof; Sandblom, Peter; Larsson, Lars-Anders; Schou, Magnus; Halldin, Christer; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 58; nb. 5; (2015); p. 220 - 225, View in Reaxys

[%11&C]11

Dahl, Kenneth; Schou, Magnus; Amini, Nahid; Halldin, Christer; European Journal of Organic Chemistry; nb. 7; (2013); p. 1228 - 1231, View in Reaxys

Table 3

Halldin, C.; Langstroem, B.; Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry; vol. 38; nb. 1; (1984); p. 1 - 4, View in Reaxys

Reaxys ID 2040531 View in Reaxys

24/383 CAS Registry Number: 33836-86-1 Chemical Name: benzaldehyde-3,5-d2; 3,5-dideuterio-benzaldehyde; Benzaldehyd-3,5-D(2); 3,5-d2-Benzaldehyd; Benzaldehyd-3,5-d2 Linear Structure Formula: C7H4D2O Molecular Formula: C7H6O Molecular Weight: 108.108 Type of Substance: isocyclic InChI Key: HUMNYLRZRPPJDN-PBNXXWCMSA-N Note:

UV/VIS Spectroscopy (1) 1 of 1

Description (UV/VIS Spectroscopy)

Spectrum

Smolarek; Journal of Molecular Spectroscopy; vol. 43; (1973); p. 416,617, 420, 422, View in Reaxys ESR Spectroscopy (1) 1 of 1

Description (ESR Spectroscopy)

ESR-hyperfine coupling constants

Krusic; Rettig; Journal of the American Chemical Society; vol. 92; (1970); p. 722, View in Reaxys Phosphorescence Spectroscopy (1) Description References (Phosphorescence Spectroscopy) Phosphorescence Koyanagi; Goodman; Journal of Chemical Physics; vol. 55; (1971); p. 2959,2960,2962,2975, View in Reaxys

Reaxys ID 2573211 View in Reaxys

25/383 CAS Registry Number: 91979-08-7 Chemical Name: 3-deuterio-benzaldehyde Linear Structure Formula: C7H5DO Molecular Formula: C7H6O Molecular Weight: 107.116 Type of Substance: isocyclic InChI Key: HUMNYLRZRPPJDN-VMNATFBRSA-N Note:

H 2

NMR Spectroscopy (2) 1 of 2

Description (NMR Spec- Spin-spin coupling constants troscopy) Solvents (NMR Spectro- acetone-d6 scopy) Temperature (NMR Spectroscopy) [°C]

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Comment (NMR Spectroscopy)

2D-13C.

Vujanic, P.; Gacs-Baitz, E.; Meic, Z.; Suste, T.; Smrecki, V.; Magnetic Resonance in Chemistry; vol. 33; nb. 6; (1995); p. 426 - 430, View in Reaxys 2 of 2

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

McMahon, Robert J.; Abelt, Christopher J.; Chapman, Orville L.; Johnson, Jeffery W.; Kreil, Curits L.; et al.; Journal of the American Chemical Society; vol. 109; nb. 8; (1987); p. 2456 - 2469, View in Reaxys McCollum; Meyerson; Journal of the American Chemical Society; vol. 85; (1963); p. 1739, View in Reaxys

Reaxys ID 4370278 View in Reaxys

26/383 Chemical Name: [17O]benzaldehyde; <17O>benzaldehyde; benzaldehyde-O17 Linear Structure Formula: C6H5CH(17)O Molecular Formula: C7H6O Molecular Weight: 107.125 Type of Substance: isocyclic InChI Key: HUMNYLRZRPPJDN-VJJZLTLGSA-N Note:

17O

NMR Spectroscopy (1) 1 of 1

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

17O

Yau, Hon Man; Chan, Si Jia; George, Stephen R. D.; Hook, James M.; Croft, Anna K.; Harper, Jason B.; Molecules; vol. 14; nb. 7; (2009); p. 2521 - 2534, View in Reaxys

Reaxys ID 16956876 View in Reaxys

27/383 Chemical Name: (C6H5COO)2Cu*benzaldehyde*H2O; (C6H5COO)2Cu*Benzaldehyd*H2O Linear Structure Formula: Cu(2+)*2C6H5COO(1-)*C6H5CHO*H2O=(C6H5COO)2Cu*C6H5CH O*H2O Molecular Formula: 2C7H5O2*C7H6O*Cu*H2O Molecular Weight: 429.916 Type of Substance: Coordination compound InChI Key: XMYWPQDJMJNTPF-UHFFFAOYSA-M Note:

O– O

H O

Cu 2+

Purification (2) Purification (method)

References

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purification described

Davis; Green; Journal of the American Chemical Society; vol. 62; (1940); p. 3014 ; (from Gmelin), View in Reaxys

purification described

vol. Cu: MVol.B2; 48, page 724 - 726 ; (from Gmelin), View in Reaxys

Crystal Property Description (1) Colour & Other References Properties bluish green

Briggs, D. B.; Saenger, H.; Wardlaw, W.; Journal of the Chemical Society; (1931); p. 2552 - 2555, View in Reaxys; vol. Cu: MVol.B2; 48, page 724 - 726 ; (from Gmelin), View in Reaxys

Solubility (MCS) (1) 1 of 1

Comment (Solubility (MCS))

insoluble in H2O; very soluble in aq. NH3;

Briggs, D. B.; Saenger, H.; Wardlaw, W.; Journal of the Chemical Society; (1931); p. 2552 - 2555, View in Reaxys; vol. Cu: MVol.B2; 48, page 724 - 726 ; (from Gmelin), View in Reaxys Use (1) Laboratory Use and Handling

References

decomposition by toluene;

Briggs, D. B.; Saenger, H.; Wardlaw, W.; Journal of the Chemical Society; (1931); p. 2552 - 2555, View in Reaxys; vol. Cu: MVol.B2; 48, page 724 - 726 ; (from Gmelin), View in Reaxys

Reaxys ID 3697456 View in Reaxys

28/383

Chemical Name: benzaldehyde*BF3; benzaldehyde ; compound with boron fluoride; Benzaldehyd; Verbindung mit Borfluorid Linear Structure Formula: C6H5CHO*BF3 Molecular Formula: BF3*C7H6O Molecular Weight: 173.93 Type of Substance: isocyclic InChI Key: DLSKLEKYCFINLO-UHFFFAOYSA-N Note:

Substance Label (1) Label References PhCHO*BF3

Yamamoto, Yoshinori; Maruyama, Kazuhiro; Journal of Organometallic Chemistry; vol. 284; nb. 3; (1985); p. C45-C48, View in Reaxys

Melting Point (1) 1 of 1

Melting Point [°C]

95 - 100

Comment (Melting Point)

Decomposition.

Lombard; Stephan; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences; vol. 239; (1954); p. 887, View in Reaxys

Reaxys ID 3701605 View in Reaxys

29/383

CAS Registry Number: 81533-09-7 Chemical Name: benzaldehyde ; compound with antimony tribromoide; Benzaldehyd; Verbindung mit Antimontribromid Linear Structure Formula: SbBr3*C6H5CHO Molecular Formula: Br3Sb*C7H6O Molecular Weight: 467.586 Type of Substance: isocyclic InChI Key: NHNQQGVGUWIWLF-UHFFFAOYSA-K Note:

Melting Point (2)

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1 of 2

Melting Point [°C]

41.5

Menschutkin; Zhurnal Russkago Fiziko-Khimicheskago Obshchestva; vol. 44; (1912); p. 1031; Chem. Zentralbl.; vol. 84; nb. I; (1913); p. 804, View in Reaxys 2 of 2

Melting Point [°C]

41.5

Brandes, R.; Archiv der Pharmazie (Weinheim, Germany); vol. 64; (1838); p. 135, View in Reaxys; vol. Sb: MVol.B2; 12.3, page 480 - 482 ; (from Gmelin), View in Reaxys Crystal Property Description (1) Colour & Other References Properties Tafeln

Menschutkin; Zhurnal Russkago Fiziko-Khimicheskago Obshchestva; vol. 44; (1912); p. 1031; Chem. Zentralbl.; vol. 84; nb. I; (1913); p. 804, View in Reaxys

Liquid/Solid Systems (MCS) (1) 1 of 1

Description (Liquid/Solid Eutectic Systems (MCS)) Temperature (Liquid/ Solid Systems (MCS)) [°C]

37.8

Partner (Liquid/Solid Systems (MCS))

antimony(III)tribromide

Menschutkin; Zhurnal Russkago Fiziko-Khimicheskago Obshchestva; vol. 44; (1912); p. 1031; Chem. Zentralbl.; vol. 84; nb. I; (1913); p. 804, View in Reaxys NQR Spectroscopy (1) Description (NQR Nucleus (NQR Spectroscopy) Spectroscopy) Nuclear quadrupole coupling constants

References

121Sb

Kjuntsel, I. A.; Gordeev, A. D.; Journal of Molecular Structure; vol. 83; (1982); p. 357 360 ; (from Gmelin), View in Reaxys

Reaxys ID 3714351 View in Reaxys

30/383 Chemical Name: benzaldehyde ; compound with antimony (V)chloride; Benzaldehyd; Verbindung mit Antimon(V)-chlorid Linear Structure Formula: SbCl5*C6H5COH Molecular Formula: C7H6O*Cl5Sb Molecular Weight: 405.139 Type of Substance: isocyclic InChI Key: AQQJOAYBGQLEEQ-UHFFFAOYSA-I Note:

Cl O

Cl Sb Cl Cl

Substance Label (1) Label References III

Luk'yanov, S. M.; Borodaev, S. V.; Journal of Organic Chemistry USSR (English Translation); vol. 22; (1986); p. 453 - 458; Zhurnal Organicheskoi Khimii; vol. 22; nb. 3; (1986); p. 510 - 516, View in Reaxys

Melting Point (1) 1 of 1

Melting Point [°C]

159

Comment (Melting Point)

Decomposition.

Klages; Muehlbauer; Chemische Berichte; vol. 92; (1959); p. 1818, View in Reaxys Crystal Property Description (1) Colour & Other References Properties white

Rosenheim, A.; Stellmann, W.; Ber.; vol. 34; (1901); p. 3380, View in Reaxys; vol. Sb: MVol.B2; 10.1, page 453 - 454 ; (from Gmelin), View in Reaxys

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Reaxys ID 21523238 View in Reaxys

H 13C

13C

CAS Registry Number: 153489-14-6 Chemical Name: [13C6]-benzaldehyde Linear Structure Formula: C(13)C6H6O Molecular Formula: C7H6O Molecular Weight: 112.058 InChI Key: HUMNYLRZRPPJDN-ZXJNGCBISA-N Note:

H 13C

31/383

13C 13CH

Patent-Specific Data (1) Location in Patent References Page/Page column

Patent; CHIRON A/S; Johansen, Jon Eigill; Liu, Huiling; Karlsen, Morten; US2014/227792; (2014); (A1) English, View in Reaxys

Reaxys ID 2050478 View in Reaxys

32/383 CAS Registry Number: 141625-56-1 Chemical Name: phenyl-[14C]-benzaldehyde; [ring-14C(U)]benzaldehyde; [1,2,3,4,5,6-14 C]benzaldehyde; (Ring-U-14C)-Benzaldehyd; (Ring-U-14C)benzaldehyd Linear Structure Formula: C(14)C6H6O Molecular Formula: C7H6O Molecular Weight: 118.058 Type of Substance: isocyclic InChI Key: HUMNYLRZRPPJDN-FBHSTXTESA-N Note:

H 14C H 14C

14C

14CH

Reaxys ID 2365771 View in Reaxys

33/383 Chemical Name: 2,3,4,5,6-pentadeuterio-benzoyl; Pentadeuterobenzoylradikal Linear Structure Formula: C7D5O Molecular Formula: C7H5O Molecular Weight: 110.076 Type of Substance: isocyclic InChI Key: LEVJVKGPFAQPOI-RALIUCGRSA-N Note:

2H 2H

Substance Label (1) Label References tab.I. entry 5 product

Chatgilialoglu, C.; Lunazzi, L.; Macciantelli, D.; Placucci, G.; Journal of the American Chemical Society; vol. 106; nb. 18; (1984); p. 5252 - 5256, View in Reaxys

IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

FT-IR-Difference Spectroscopy; Mid IR (MIR); Bands; Spectrum

Temperature (IR Spectroscopy) [°C]

-263.16

Location

supporting information

Mardyukov, Artur; Sander, Wolfram; European Journal of Organic Chemistry; nb. 15; (2010); p. 2904 - 2909, View in Reaxys ESR Spectroscopy (2) 1 of 2

Description (ESR Spectroscopy)

Spectrum

Atkins et al.; Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics; vol. 69; (1973); p. 1542,1545, View in Reaxys

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2 of 2

Description (ESR Spectroscopy)

g-factor

Atkins et al.; Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics; vol. 69; (1973); p. 1542,1545, View in Reaxys

Reaxys ID 3707466 View in Reaxys

34/383 Chemical Name: vanadium (IV) chloride * 2 benzaldehyde; benzaldehyde ; compound with vanadium(IV)-chloride; Benzaldehyd; Verbindung mit Vanadium(IV)-chlorid; Vanadium(IV)Chlorid * 2 Benzaldehyd Linear Structure Formula: VCl4*2C6H5CHO Molecular Formula: 2C7H6O*Cl4V Molecular Weight: 405.002 Type of Substance: isocyclic InChI Key: GLUNVUCTZZKXLE-UHFFFAOYSA-J Note:

Cl 2

(v4)

Sublimation (1) Sublimation [°C] 120

V Cl Cl

Pressure (Sublimation) [Torr]

References

Cozzi; Cecconi; Ricerca Scientifica; vol. 23; (1953); p. 609,611,614, View in Reaxys

Crystal Property Description (2) Colour & Other References Properties Schwarz

Cozzi; Cecconi; Ricerca Scientifica; vol. 23; (1953); p. 609,611,614, View in Reaxys

black

Cozzi, D.; Cecconi, S.; Ricerca Scientifica; vol. 23; (1953); p. 609 - 621, View in Reaxys; vol. V: MVol.B2; 177, page 744 - 746 ; (from Gmelin), View in Reaxys

Use (1) Laboratory Use and Handling

References

sensitive to moisture;

Cozzi, D.; Cecconi, S.; Ricerca Scientifica; vol. 23; (1953); p. 609 - 621, View in Reaxys; vol. V: MVol.B2; 177, page 744 - 746 ; (from Gmelin), View in Reaxys

Reaxys ID 3708662 View in Reaxys

35/383 Chemical Name: benzaldehyde ; compound with tin (IV)-chloride; Benzaldehyd; Verbindung mit Zinn(IV)-chlorid Linear Structure Formula: 2C7H6O*Cl4Sn Molecular Formula: 2C7H6O*Cl4Sn Molecular Weight: 472.77 Type of Substance: isocyclic InChI Key: WDPSCEBCWSPUHX-UHFFFAOYSA-J Note:

Cl 2

O Cl

Sn Cl Cl

Melting Point (2) 1 of 2

Melting Point [°C]

188

Hieber; Justus Liebigs Annalen der Chemie; vol. 439; (1924); p. 130, View in Reaxys 2 of 2

Melting Point [°C]

187 - 189

Pfeiffer; Justus Liebigs Annalen der Chemie; vol. 376; (1910); p. 305, View in Reaxys NMR Spectroscopy (3) 1 of 3

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

59/286

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Solvents (NMR Spectro- dichloromethane-d2 scopy) Temperature (NMR Spectroscopy) [°C]

24.84

Barhoumi-Slimi, Thouraya; Sanhoury; Ben Dhia; Khaddar; Phosphorus, Sulfur and Silicon and the Related Elements; vol. 188; nb. 9; (2013); p. 1220 - 1227, View in Reaxys 2 of 3

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

119Sn

Coupling Nuclei

Solvents (NMR Spectro- dichloromethane-d2 scopy) Temperature (NMR Spectroscopy) [°C]

-45.16

Barhoumi-Slimi, Thouraya; Sanhoury; Ben Dhia; Khaddar; Phosphorus, Sulfur and Silicon and the Related Elements; vol. 188; nb. 9; (2013); p. 1220 - 1227, View in Reaxys 3 of 3

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- dichloromethane-d2 scopy) Temperature (NMR Spectroscopy) [°C]

24.84

Barhoumi-Slimi, Thouraya; Sanhoury; Ben Dhia; Khaddar; Phosphorus, Sulfur and Silicon and the Related Elements; vol. 188; nb. 9; (2013); p. 1220 - 1227, View in Reaxys

Reaxys ID 3723682 View in Reaxys

36/383 CAS Registry Number: 15891-63-1 Chemical Name: vanadium (V) oxide chloride * 2 benzaldehyde; benzaldehyde ; compound with vanadium trichloride-oxide; Benzaldehyd; Verbindung mit Vanadium-trichlorid-oxid; Vanadium(V)-Oxidchlorid * 2 Benzaldehyd Linear Structure Formula: VOCl3*2C6H5CHO Molecular Formula: 2C7H6O*Cl3OV Molecular Weight: 385.548 Type of Substance: isocyclic InChI Key: SUXDOBBVPDRJMA-UHFFFAOYSA-K Note:

O Cl V Cl (v5) Cl

Melting Point (2) 1 of 2

Melting Point [°C]

125

Comment (Melting Point)

Sublimation.

Cozzi; Cecconi; Ricerca Scientifica; vol. 23; (1953); p. 609,611,614, View in Reaxys 2 of 2

Melting Point [°C]

125

Cozzi, D.; Cecconi, S.; Ricerca Scientifica; vol. 23; (1953); p. 609 - 621, View in Reaxys; vol. V: MVol.B2; 203, page 803 - 805 ; (from Gmelin), View in Reaxys Crystal Property Description (2) Colour & Other References Properties Schwarz

Cozzi; Cecconi; Ricerca Scientifica; vol. 23; (1953); p. 609,611,614, View in Reaxys

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black

Cozzi, D.; Cecconi, S.; Ricerca Scientifica; vol. 23; (1953); p. 609 - 621, View in Reaxys; vol. V: MVol.B2; 203, page 803 - 805 ; (from Gmelin), View in Reaxys

Solubility (MCS) (1) 1 of 1

Comment (Solubility (MCS))

insoluble in CCl4;

Cozzi, D.; Cecconi, S.; Ricerca Scientifica; vol. 23; (1953); p. 609 - 621, View in Reaxys; vol. V: MVol.B2; 203, page 803 - 805 ; (from Gmelin), View in Reaxys Use (1) Laboratory Use and Handling

References

decomposition in moist air;

Cozzi, D.; Cecconi, S.; Ricerca Scientifica; vol. 23; (1953); p. 609 - 621, View in Reaxys; vol. V: MVol.B2; 203, page 803 - 805 ; (from Gmelin), View in Reaxys

Reaxys ID 3763475 View in Reaxys

37/383 Chemical Name: benzophenone; compound with benzaldehyde; Benzophenon; Verbindung mit Benzaldehyd Linear Structure Formula: C13H10O*2C7H6O Molecular Formula: 2C7H6O*C13H10O Molecular Weight: 394.47 Type of Substance: isocyclic InChI Key: WJLFZLYLFNGPSW-UHFFFAOYSA-N Note:

O O

Melting Point (1) 1 of 1

Melting Point [°C]

245

Solvent (Melting Point)

ethyl acetate

Ciamician; Silber; Chemische Berichte; vol. 44; (1911); p. 1557; Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti; vol. <5> 20 I; (1911); p. 723, View in Reaxys; Paterno; Gazzetta Chimica Italiana; vol. 44 I; (1914); p. 153, View in Reaxys; Ciamician; Silber; Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti; vol. <5> 20 I; (1911); p. 883; Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti; vol. <5> 23 I; (1914); p. 859, View in Reaxys Crystal Property Description (1) Colour & Other References Properties Nadeln

Reaxys ID 3848205 View in Reaxys

38/383 O

CAS Registry Number: 120909-99-1 Chemical Name: cholic acid ; compound with benzaldehyde; Cholsaeure; Verbindung mit Benzaldehyd Linear Structure Formula: C24H40O5*C7H6O Molecular Formula: C7H6O*C24H40O5 Molecular Weight: 514.703 Type of Substance: isocyclic InChI Key: NNOMKWBJYSEIMP-TUJRSCDTSA-N Note:

H H H HO

H OH

Substance Label (1) Label References

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CA*21

Nakano, Kazunori; Sada, Kazuki; Kurozumi, Yukio; Miyata, Mikiji; Chemistry--A European Journal; vol. 7; nb. 1; (2001); p. 209 - 220, View in Reaxys

Melting Point (1) 1 of 1

Melting Point [°C]

137

Minovici; Vanghelovici; Bulet. Soc. Chim. Romania; vol. 12; (1930); p. 5,11, View in Reaxys Density (1) 1 of 1

Density [g·cm-3]

1.207

Measurement Temperature [°C]

-70

Type (Density)

crystallographic

Nakano, Kazunori; Sada, Kazuki; Kurozumi, Yukio; Miyata, Mikiji; Chemistry--A European Journal; vol. 7; nb. 1; (2001); p. 209 - 220, View in Reaxys Circular Dichroism (1) Solvent (Circular Comment (CircuDichroism) lar Dichroism) KBr

348 nm

References Gdaniec; Polonski; Journal of the American Chemical Society; vol. 120; nb. 29; (1998); p. 7353 - 7354, View in Reaxys

Crystal Phase (1) Description (Crys- Temperature tal Phase) (Crystal Phase) [°C]

References

Crystal structure determination

Nakano, Kazunori; Sada, Kazuki; Kurozumi, Yukio; Miyata, Mikiji; Chemistry--A European Journal; vol. 7; nb. 1; (2001); p. 209 - 220, View in Reaxys

-70

Crystal System (1) Crystal System References monoclinic

Nakano, Kazunori; Sada, Kazuki; Kurozumi, Yukio; Miyata, Mikiji; Chemistry--A European Journal; vol. 7; nb. 1; (2001); p. 209 - 220, View in Reaxys

Space Group (1) Space Group 4

References Nakano, Kazunori; Sada, Kazuki; Kurozumi, Yukio; Miyata, Mikiji; Chemistry--A European Journal; vol. 7; nb. 1; (2001); p. 209 - 220, View in Reaxys

Reaxys ID 3931460 View in Reaxys

39/383 CAS Registry Number: 100-52-7 Chemical Name: benzaldehyde radical Linear Structure Formula: C7H6O Molecular Formula: C7H6O Molecular Weight: 106.124 Type of Substance: isocyclic InChI Key: HUMNYLRZRPPJDN-UHFFFAOYSA-N Note:

1 O

Substance Label (1) Label References Benzaldehyd-rad- Chutny et al.; Nature (London, United Kingdom); vol. 213; (1967); p. 593, View in Reaxys ikalanion UV/VIS Spectroscopy (2) 1 of 2

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

H2O

Comment (UV/VIS Spectroscopy)

290 - 480 nm

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Solar, S.; Getoff, N.; Holcman, J.; Sehested, K.; Journal of Physical Chemistry; vol. 99; nb. 23; (1995); p. 9425 9429, View in Reaxys 2 of 2

Description (UV/VIS Spectroscopy)

UV/VIS

Chutny et al.; Nature (London, United Kingdom); vol. 213; (1967); p. 593, View in Reaxys

Reaxys ID 6643846 View in Reaxys

40/383 CAS Registry Number: 155638-70-3 Chemical Name: <carbonyl-13C,2H>benzaldehyde; [1-(13)C, (2)H]-benzaldehyde; (carbonyl-13C,2H)benzaldehyde Linear Structure Formula: C6 (13)CH5DO Molecular Formula: C7H6O Molecular Weight: 108.105 Type of Substance: isocyclic InChI Key: HUMNYLRZRPPJDN-KFNOGTNBSA-N Note:

2H 13C

Substance Label (2) Label References Ph(13)CDO

Hill, Alison M.; Thompson, Betty L.; Harris, Jonathan P.; Segret, Roger; Chemical Communications; nb. 12; (2003); p. 1358 - 1359, View in Reaxys

C6H5CDO

Hwang, Kuo Chu; Turro, Nicholas J.; Roth, Heinz D.; Journal of Organic Chemistry; vol. 59; nb. 5; (1994); p. 1102 - 1107, View in Reaxys

NMR Spectroscopy (3) 1 of 3

Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- cyclohexane-d12 scopy) Hwang, Kuo Chu; Turro, Nicholas J.; Roth, Heinz D.; Journal of Organic Chemistry; vol. 59; nb. 5; (1994); p. 1102 - 1107, View in Reaxys 2 of 3

Description (NMR Spec- Spin-spin coupling constants troscopy) Comment (NMR Spectroscopy)

1H-13C, 2D-13C

Hwang, Kuo Chu; Turro, Nicholas J.; Roth, Heinz D.; Journal of Organic Chemistry; vol. 59; nb. 5; (1994); p. 1102 - 1107, View in Reaxys 3 of 3

Description (NMR Spec- CIDNP troscopy) Hwang, Kuo Chu; Turro, Nicholas J.; Roth, Heinz D.; Journal of Organic Chemistry; vol. 59; nb. 5; (1994); p. 1102 - 1107, View in Reaxys

Reaxys ID 6798834 View in Reaxys

13C

41/383 Chemical Name: 13C-carbonyl labeled benzoyl radical; benzoyl radical carbonyl (13)C; [(13)CO]-benzoyl radical Linear Structure Formula: C6 (13)CH5O Molecular Formula: C7H5O Molecular Weight: 106.105 Type of Substance: isocyclic InChI Key: LEVJVKGPFAQPOI-PTQBSOBMSA-N

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Note: ESR Spectroscopy (2) 1 of 2

Description (ESR Spectroscopy)

ESR

Gorelik; Tarasov; Shakirov; Bagryanskaya; Russian Chemical Bulletin; vol. 57; nb. 7; (2008); p. 1416 - 1427, View in Reaxys 2 of 2

Description (ESR Spectroscopy)

ESR-hyperfine coupling constants

Comment (ESR Spectroscopy)

13C.

Tarasov, Valery F.; Ghatlia, Naresh D.; Avdievich, Nikolai I.; Turro, Nicholas J.; Zeitschrift fuer Physikalische Chemie (Muenchen, Germany); vol. 182; nb. 1/2; (1993); p. 227 - 244, View in Reaxys

Reaxys ID 8610047 View in Reaxys

42/383

HO HO

O O

OH HO

HO OH

HO OH OH

O OH OH

HO OH

HO OH HO

OH O

O O

CAS Registry Number: 64691-57-2 Chemical Name: benzaldehyde/β-CyD complex (1:1) Linear Structure Formula: C42H70O35*C7H6O Molecular Formula: C7H6O*C42H70O35 Molecular Weight: 1241.12 Type of Substance: heterocyclic InChI Key: WFHFGDIKIXDWNX-ZQOBQRRWSA-N Note:

Substance Label (1) Label References PhCHO*β-CD

Rosenberg, Murray G.; Brinker, Udo H.; Journal of Organic Chemistry; vol. 68; nb. 12; (2003); p. 4819 4832, View in Reaxys

Melting Point (1) 1 of 1

Melting Point [°C]

257 - 268

Comment (Melting Point)

Decomposition

Rosenberg, Murray G.; Brinker, Udo H.; Journal of Organic Chemistry; vol. 68; nb. 12; (2003); p. 4819 - 4832, View in Reaxys NMR Spectroscopy (1) 1 of 1

Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- D2O scopy) Frequency (NMR Spectroscopy) [MHz]

360.1

Rosenberg, Murray G.; Brinker, Udo H.; Journal of Organic Chemistry; vol. 68; nb. 12; (2003); p. 4819 - 4832, View in Reaxys Mass Spectrometry (1) Description (Mass References Spectrometry) spectrum; fast atom bombardment (FAB)

Rosenberg, Murray G.; Brinker, Udo H.; Journal of Organic Chemistry; vol. 68; nb. 12; (2003); p. 4819 4832, View in Reaxys

UV/VIS Spectroscopy (2)

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1 of 2

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

water

Absorption Maxima (UV/ 252 VIS) [nm] Vilar, Marcio; Navarro, Marcelo; Electrochimica Acta; vol. 56; nb. 1; (2010); p. 305 - 313, View in Reaxys 2 of 2

Solvent (UV/VIS Spectroscopy)

water

Absorption Maxima (UV/ 253 VIS) [nm] Vilar, Marcio; Navarro, Marcelo; Electrochimica Acta; vol. 56; nb. 1; (2010); p. 305 - 313, View in Reaxys

Reaxys ID 13745556 View in Reaxys

43/383

B H

Chemical Name: 2-formyl-benzene boronic acid; 4-formylbenzene boronic acid; 2-formylbenzene boronic acid; formylbenzene boronic acid Linear Structure Formula: BH3O2*C7H6O Molecular Formula: BH3O2*C7H6O Molecular Weight: 151.958 InChI Key: SHWILANNYHJEJV-UHFFFAOYSA-N Note:

Reaxys ID 15915218 View in Reaxys

44/383 Chemical Name: lithium hydrogen sulfite*benzaldehyde*0.5H2O; Lithiumhydrosulfit*Bezaldehyd*0.5H2O Linear Structure Formula: Li(1+)*HSO4 (1-)*C H CHO*0.5H O=LiHSO *C H CHO*0.5H O 6 5 2 4 6 5 2 Molecular Formula: C7H6O*HO4S*0H2O*Li Molecular Weight: 219.144 InChI Key: HLZBOLQJJJDYMM-UHFFFAOYSA-M Note:

O Li+ O–

0.5

H O

S O O

Crystal Property Description (1) Colour & Other References Properties colorless

Fagard; Bulletin de la Societe Chimique de France; vol. 13; (1895); p. 1067 - 1067, View in Reaxys; Fagard; Journal de Pharmacie et de Chimie; vol. 2; (1875); p. 145 - 145, View in Reaxys; vol. Li: MVol.; 99, page 234 - 235 ; (from Gmelin), View in Reaxys

Decomposition (1) 1 of 1

Decomposition [°C]

100

Comment (Solubility (MCS))

very readily soluble in H2O, slightly soluble in alcohol;

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Laboratory Use and Handling

References

stable over H2SO4;

Reaxys ID 16488116 View in Reaxys

45/383 CAS Registry Number: 119112-80-0 Chemical Name: phosphoric acid * benzaldehyde; Phosphorsaeure * Benzaldehyd Linear Structure Formula: H3PO4*C6H5CHO Molecular Formula: C7H6O*H3O4P Molecular Weight: 204.119 InChI Key: RHYRFGWQSYAGRO-UHFFFAOYSA-N Note:

O OH HO

P OHO

Reaxys ID 16865435 View in Reaxys

46/383 CAS Registry Number: 60897-08-7 Linear Structure Formula: C6H5CO(1+)*AlCl4 (1-) = C6H5COAlCl4 Molecular Formula: AlCl4*C7H5O Molecular Weight: 273.91 Type of Substance: Coordination compound InChI Key: CLCNBAMAEOIYSN-UHFFFAOYSA-J Note:

Cl (v4)

C+

(v3)

O Cl

Al– Cl Cl

Substance Label (1) Label References benzoyl-acylium salt

IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands; Spectrum

Solvent (IR Spectroscopy)

1,2-DICHLOROETHANE

Ma, Yiyang; Yan, Zhiyuan; Bian, Changliang; Li, Ke; Zhang, Xiaowen; Wang, Mengfan; Gao, Xinlong; Zhang, Heng; Lei, Aiwen; Chemical Communications; vol. 51; nb. 52; (2015); p. 10524 - 10527, View in Reaxys Quantum Chemical Calculations (1) Calculated Prop- Method (Quantum References erties Chemical Calculations) Atom distances, angles

Ab initio calcns. Jasien, Paul G.; Journal of Physical Chemistry; vol. 99; nb. 17; (1995); p. 6502 - 6508 ; (LCAO, GO SCF, (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, HartreeFock)

Reaxys ID 17061692 View in Reaxys

47/383

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Linear Structure Formula: Li(1+)*OCC6H5 (1-)=LiC(O)C6H5 Molecular Formula: C7H5O*Li Molecular Weight: 112.057 InChI Key: FILKQBZEEMDQNW-UHFFFAOYSA-N Note:

O C–

(v3) (v4)

Li+

Reaxys ID 3575515 View in Reaxys

48/383 Linear Structure Formula: C6H5CHO*Cr*3CO=[(C6H5CHO)Cr(CO)3] Molecular Formula: 3CO*C7H6O*Cr Molecular Weight: 242.151 Type of Substance: isocyclic; Coordination compound InChI Key: XXCZYAFBOIITQZ-UHFFFAOYSA-N Note:

O3C Cr

Substance Label (1) Label References 4

Roush, William R.; Park, Jae Chan; Journal of Organic Chemistry; vol. 55; nb. 4; (1990); p. 1143 - 1144, View in Reaxys

Conformation (1) Object of Investi- References gation Conformation

Alamiry, Mohammed A.H.; Brennan, Peter; Long, Conor; Pryce, Mary T.; Journal of Organometallic Chemistry; vol. 693; nb. 17; (2008); p. 2907 - 2914 ; (from Gmelin), View in Reaxys

IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

solid matrix

Temperature (IR Spectroscopy) [°C]

-261.16

Comment (IR Spectroscopy)

1600 cm**-1 - 2200 cm**-1

Alamiry, Mohammed A.H.; Brennan, Peter; Long, Conor; Pryce, Mary T.; Journal of Organometallic Chemistry; vol. 693; nb. 17; (2008); p. 2907 - 2914 ; (from Gmelin), View in Reaxys

Reaxys ID 3704100 View in Reaxys

49/383

Chemical Name: benzaldehyde ; compound with sulfur dioxide; Benzaldehyd; Verbindung mit Schwefeldioxyd Linear Structure Formula: C7H6O*O2S Molecular Formula: C7H6O*O2S Molecular Weight: 170.189 Type of Substance: isocyclic InChI Key: VQPNBGASGKAUPB-UHFFFAOYSA-N Note:

Density (1) 1 of 1

Density [g·cm-3]

1.18

Patent; Bayer; DE464010; Fortschr. Teerfarbenfabr. Verw. Industriezweige; vol. 16; p. 420, View in Reaxys; de Carli; Gazzetta Chimica Italiana; vol. 57; (1927); p. 351, View in Reaxys

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Reaxys ID 4960313 View in Reaxys

50/383 Chemical Name: <α,4-2H2>benzaldehyde; [α,4-2H2]benzaldehyde Linear Structure Formula: C7H4D2O Molecular Formula: C7H6O Molecular Weight: 108.108 Type of Substance: isocyclic InChI Key: HUMNYLRZRPPJDN-UPXKZQJYSA-N Note:

O 2H

Substance Label (1) Label References IV

Kim, Yesook; Machida, Katsunosuke; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 42; nb. 8; (1986); p. 881 - 890, View in Reaxys

NMR Spectroscopy (2) 1 of 2

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy) Smith, John R. Lindsay; Nee, Michael W.; Noar, J. Barry; Bruice, Thomas C.; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); nb. 2; (1984); p. 255 - 260, View in Reaxys 2 of 2

Description (NMR Spec- Spin-spin coupling constants troscopy) Solvents (NMR Spectro- CDCl3 scopy) Comment (NMR Spectroscopy)

1H-1H

Smith, John R. Lindsay; Nee, Michael W.; Noar, J. Barry; Bruice, Thomas C.; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); nb. 2; (1984); p. 255 - 260, View in Reaxys IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Spectrum

Solvent (IR Spectroscopy)

KBr

Comment (IR Spectroscopy)

1800 - 400 cm**(-1)

Kim, Yesook; Machida, Katsunosuke; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 42; nb. 8; (1986); p. 881 - 890, View in Reaxys Mass Spectrometry (1) Description (Mass References Spectrometry) spectrum

Raman Spectroscopy (1) Description (Ram- References an Spectroscopy) Spectrum

Kim, Yesook; Machida, Katsunosuke; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 42; nb. 8; (1986); p. 881 - 890, View in Reaxys

Reaxys ID 10453638 View in Reaxys

51/383

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Chemical Name: BnONa; sodium benzyloxide Linear Structure Formula: C7H6O*Na(1+) Molecular Formula: C7H6O*Na Molecular Weight: 129.114 Type of Substance: isocyclic InChI Key: RESIAZKKBRJMHI-UHFFFAOYSA-N Note:

Na + O

Substance Label (1) Label References PhCHO-Na+

Fukuzumi, Shunichi; Ohkubo, Kei; Journal of the American Chemical Society; vol. 124; nb. 35; (2002); p. 10270 - 10271, View in Reaxys

Fluorescence Spectroscopy (1) Description (Fluo- Solvent (Fluoresrescence Speccence Spectrotroscopy) scopy) Spectrum

References

acetonitrile

Fukuzumi, Shunichi; Ohkubo, Kei; Journal of the American Chemical Society; vol. 124; nb. 35; (2002); p. 10270 - 10271, View in Reaxys

Reaxys ID 13507830 View in Reaxys

52/383 Chemical Name: benzaldehyde, ethyl acetate; benzaldehyde ethyl acetate Linear Structure Formula: C4H8O2*C7H6O Molecular Formula: C4H8O2*C7H6O Molecular Weight: 194.23 InChI Key: JOGVKUBUOQEXRC-UHFFFAOYSA-N Note:

Patent-Specific Data (1) Location in Patent References Claim

Patent; Jet Research Center, Inc.; US4855436; (1989); (A1) English, View in Reaxys; Patent; UOP Inc.; US4714783; (1987); (A1) English, View in Reaxys

Reaxys ID 15893520 View in Reaxys

53/383 Chemical Name: magnesium bromide * benzaldehyde * diethyl ether; Magnesiumbromid * Benzaldehyd * Diethylether Linear Structure Formula: MgBr2*C6H5CHO*(C2H5)2O Molecular Formula: C4H10O*C7H6O*Br2Mg Molecular Weight: 364.36 InChI Key: COGJPZMGLUPDKI-UHFFFAOYSA-N Note:

O H

Br2Mg

Melting Point (1) 1 of 1

Melting Point [°C]

164 - 165

Ahrens, F. B.; Stapler, A.; Ber.; vol. 38; (1905); p. 3265 - 3265, View in Reaxys; vol. Mg: MVol.B1; 81, page 174 176 ; (from Gmelin), View in Reaxys Crystal Property Description (1) Colour & Other References Properties white

Ahrens, F. B.; Stapler, A.; Ber.; vol. 38; (1905); p. 3265 - 3265, View in Reaxys; vol. Mg: MVol.B1; 81, page 174 - 176 ; (from Gmelin), View in Reaxys

Reaxys ID 15905150 View in Reaxys

54/383

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Chemical Name: thorium bromide * 4 benzaldehyde; Thoriumbromid * 4 Benzaldehyd Linear Structure Formula: ThBr4*4C6H5CHO Molecular Formula: Br4Th*4C7H6O Molecular Weight: 976.15 InChI Key: KAFGIDKOJMZNEQ-UHFFFAOYSA-J Note:

H Br

(v4)

Th Br BrBr

Crystal Property Description (1) Colour & Other References Properties white

Young, R. C.; Journal of the American Chemical Society; vol. 56; (1934); p. 29 - 31, View in Reaxys; vol. Th: MVol.; 88, page 272 - 274 ; (from Gmelin), View in Reaxys

Reaxys ID 15920690 View in Reaxys

55/383 Chemical Name: lithium hydrogensulfite * benzaldehyde; Lithiumhydrogensulfit * Benzaldehyd Linear Structure Formula: Li(1+)*HSO3 (1-)*C7H6O=LiHSO3*C7H6O Molecular Formula: C7H6O*HO3S*Li Molecular Weight: 194.137 InChI Key: GCMLRUGORCWRJP-UHFFFAOYSA-M Note:

O H

O–

Li+ O

Crystal Property Description (1) Colour & Other References Properties white Use (1) Laboratory Use and Handling on standing for a longer time decomposition on formation of benzaldehyde;

Friend, J. A. N.; Pounder, D. W.; Journal of the Chemical Society; (1928); p. 2245 - 2248, View in Reaxys; vol. Li: SVol.; 143, page 472 - 474 ; (from Gmelin), View in Reaxys References Friend, J. A. N.; Pounder, D. W.; Journal of the Chemical Society; (1928); p. 2245 - 2248, View in Reaxys; vol. Li: SVol.; 143, page 472 - 474 ; (from Gmelin), View in Reaxys

Reaxys ID 15925829 View in Reaxys

56/383 Linear Structure Formula: 2C6H5CHO*H2O2 Molecular Formula: 2C7H6O*H2O2 Molecular Weight: 246.263 InChI Key: AQIVTNPQYKJQPT-UHFFFAOYSA-N Note:

O O

2 H

O H

Crystal Property Description (1) Colour & Other References Properties white

Sandonnini, C.; Giacomello, G.; Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti; vol. 19; (1934); p. 43 - 49, View in Reaxys; vol. O: MVol.7; 109, page 2441 - 2444 ; (from Gmelin), View in Reaxys

Reaxys ID 15969886 View in Reaxys

57/383

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C+

Linear Structure Formula: Rh(1+)*2(CH3)2AsC6H4As(CH3)2*C6H5CO(1+)*Cl(1-)*PF6 (1-)={Rh((CH )2AsC H As(CH )2)2(C H CO)Cl}PF 3 6 4 3 6 5 6 Molecular Formula: C7H5O*2C10H16As2*Cl*F6P*Rh Molecular Weight: 960.599 Type of Substance: Coordination compound InChI Key: JWWZFDPJDKYEHA-UHFFFAOYSA-M Note:

(v4) (v3)

Cl – 2 As

As F F P–FF F F Rh +

Decomposition (1) 1 of 1

Decomposition [°C]

226

Mague, J. T.; Davis, E. J.; Inorganic Chemistry; vol. 16; (1977); p. 131 - 137, View in Reaxys; vol. Rh: SVol.B3; 5.2.1.3, page 220 - 221 ; (from Gmelin), View in Reaxys IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

not given

Mague, J. T.; Davis, E. J.; Inorganic Chemistry; vol. 16; (1977); p. 131 - 137, View in Reaxys; vol. Rh: SVol.B3; 5.2.1.3, page 220 - 221 ; (from Gmelin), View in Reaxys

Reaxys ID 16488590 View in Reaxys

58/383 Th(4+)*2Cl(1-)*2(C

C–

Linear Structure Formula: 6H5CO) (1-)=ThCl (C H CO)2 2 6 5 Molecular Formula: 2C7H5O*2Cl*Th Molecular Weight: 513.176 InChI Key: AUSVTLXVMJVZAQ-UHFFFAOYSA-M Note:

(v3)

2 Cl – Th 4+

(v4)

Reaxys ID 16502987 View in Reaxys

59/383 Chemical Name: 2 benzaldehyde * disulfur dichloride; 2 Benzaldehyd * Dischwefeldichlorid Linear Structure Formula: 2C6H5CHO*S2Cl2 Molecular Formula: 2C7H6O*Cl2S2 Molecular Weight: 347.286 InChI Key: SFSSXMAFKNFZRE-UHFFFAOYSA-N Note:

Cl S

Reaxys ID 16798960 View in Reaxys 10

(v3)

60/383 O

Linear Structure Formula: 2Li(1+)*3Os*2C(O)C6H5 (1-)*10CO={Li}2{Os (C(O)C H )2(CO)10} 3 6 5 Molecular Formula: 10CO*2C7H5O*2Li*3Os Molecular Weight: 1074.82 Type of Substance: Coordination compound InChI Key: CONHQXADRMDUJO-UHFFFAOYSA-N Note:

(v3)

O 2

(v4)

C–

3 Os

(v3)

Li+

IR Spectroscopy (1)

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1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

tetrahydrofuran

Comment (IR Spectroscopy)

1543 cm**-1 - 2057 cm**-1

Jensen, Craig M.; Chen, Yea-Jer; Knobler, Carolyn B.; Kaesz, Herbert D.; New Journal of Chemistry; vol. 12; (1988); p. 649 - 660 ; (from Gmelin), View in Reaxys

Reaxys ID 16876195 View in Reaxys

61/383

CAS Registry Number: 19161-38-7 Linear Structure Formula: C6H5CHO*C6F5SH Molecular Formula: C6HF5S*C7H6O Molecular Weight: 306.256 InChI Key: LWEIQKCTBRTIDP-UHFFFAOYSA-N Note:

F O

F F

Melting Point (1) 1 of 1

Melting Point [°C]

27 - 29.5

Aroskar, E. N.; Brown, P. J. N.; Plevey, R. G.; Stephens, R.; Journal of the Chemical Society [Section] C: Organic; (1968); p. 1569 - 1575, View in Reaxys; vol. F: PerFHalOrg.SVol.2; 6.2.1.6.1, page 61 - 84 ; (from Gmelin), View in Reaxys Crystal Property Description (1) Colour & Other References Properties white

NMR Spectroscopy (2) 1 of 2

Nucleus (NMR Spectroscopy)

not given

Comment (NMR Spectroscopy)

Aroskar, E. N.; Brown, P. J. N.; Plevey, R. G.; Stephens, R.; Journal of the Chemical Society [Section] C: Organic; (1968); p. 1569 - 1575 ; (from Gmelin), View in Reaxys 2 of 2

Nucleus (NMR Spectroscopy)

not given

Comment (NMR Spectroscopy)

description given

vol. F: PerFHalOrg.SVol.2; 6.2.1.6.1, page 61 - 84 ; (from Gmelin), View in Reaxys IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

not given

Comment (IR Spectroscopy)

1702 cm**-1 - 2567 cm**-1

Solvent (UV/VIS Spectroscopy)

ethanol

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Comment (UV/VIS Spectroscopy)

234 nm - 247 nm

Aroskar, E. N.; Brown, P. J. N.; Plevey, R. G.; Stephens, R.; Journal of the Chemical Society [Section] C: Organic; (1968); p. 1569 - 1575 ; (from Gmelin), View in Reaxys 2 of 4

Solvent (UV/VIS Spectroscopy)

hexane

Absorption Maxima (UV/ 254 VIS) [nm] Aroskar, E. N.; Brown, P. J. N.; Plevey, R. G.; Stephens, R.; Journal of the Chemical Society [Section] C: Organic; (1968); p. 1569 - 1575 ; (from Gmelin), View in Reaxys 3 of 4

Solvent (UV/VIS Spectroscopy)

ethanol

Comment (UV/VIS Spectroscopy)

234 nm - 247 nm

vol. F: PerFHalOrg.SVol.2; 6.2.1.6.1, page 61 - 84 ; (from Gmelin), View in Reaxys 4 of 4

Solvent (UV/VIS Spectroscopy)

hexane

Absorption Maxima (UV/ 254 VIS) [nm] vol. F: PerFHalOrg.SVol.2; 6.2.1.6.1, page 61 - 84 ; (from Gmelin), View in Reaxys

Reaxys ID 16919848 View in Reaxys 1.64

62/383

O H

3H(1+)*{Co(CN)6}

Linear Structure Formula: 6H5CHO=H3{Co(CN)6}*1.64C6H5CHO Molecular Formula: C6CoN6*C7H6O*3H Molecular Weight: 392.167 Type of Substance: Coordination compound InChI Key: XTHLEMINCTZCHL-UHFFFAOYSA-O Note: (3-)*1.64C

3 H+

N N

Co 3-

(v6)

Reaxys ID 17062611 View in Reaxys

63/383 Linear Structure Formula: Ce(4+)*2C9H7 (1-)*2COC6H5 9H7)2(COC6H5)2 Molecular Formula: 2C7H5O*2C9H7*Ce Molecular Weight: 580.661 Type of Substance: Coordination compound InChI Key: KDHUJUIGLLBZGI-UHFFFAOYSA-N Note:

(1-)=Ce(C

(v3)

C–

O (v4)

Ce 4+ 2

(v4) C–

(v3)

IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

not given

Comment (IR Spectroscopy)

860 cm**-1 - 3000 cm**-1

Kalsotra, B. L.; Multani, R. K.; Jain, B. D.; Journal of Inorganic and Nuclear Chemistry; vol. 35; (1973); p. 311 313, View in Reaxys; vol. Sc: MVol.D6; 5.2, page 273 - 274 ; (from Gmelin), View in Reaxys

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Reaxys ID 17090077 View in Reaxys (v3) (v4) C– O

64/383 Linear Structure Formula: Ce(4+)*3C5H5 (1-)*COC6H5 (1-)=Ce(C H )3COC H 5 5 6 5 Molecular Formula: 3C5H5*C7H5O*Ce Molecular Weight: 440.52 InChI Key: SOGFLQQXABGLLA-UHFFFAOYSA-N Note:

Ce 4+–(v4) CH 3

(v3)

IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

not given

Comment (IR Spectroscopy)

680 cm**-1 - 2980 cm**-1

Kalsotra, B. L.; Multani, R. K.; Jain, B. D.; Journal of Inorganic and Nuclear Chemistry; vol. 35; (1973); p. 311 313, View in Reaxys; vol. Sc: MVol.D6; 3.3, page 229 - 233 ; (from Gmelin), View in Reaxys

Reaxys ID 17097917 View in Reaxys

65/383 Chemical Name: scandium chloride*3benzaldehyde Linear Structure Formula: ScCl3*3C6H5CHO Molecular Formula: 3C7H6O*Cl3Sc Molecular Weight: 469.687 Type of Substance: Coordination compound InChI Key: MENMIDOTLDDVSZ-UHFFFAOYSA-K Note:

(v3)

Crystal Property Description (1) Colour & Other References Properties white

Funk, H.; Koehler, B.; Zeitschrift fuer Anorganische und Allgemeine Chemie; vol. 325; (1963); p. 67 - 71, View in Reaxys; vol. Sc: MVol.D3; 4.2, page 48 - 49 ; (from Gmelin), View in Reaxys

Reaxys ID 21388154 View in Reaxys

66/383 Linear Structure Formula: H3PO4#C6H5CHO Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; phosphoric acid Note:

No Structure Liquid/Solid Systems (MCS) (1) 1 of 1

Description (Liquid/Solid Melting diagram Systems (MCS)) King, G. B.; Walton, J. H.; Journal of Physical Chemistry; vol. 35; (1931); p. 1745 - 1755, View in Reaxys; vol. P: MVol.C; 95, page 210 - 212 ; (from Gmelin), View in Reaxys

Reaxys ID 2430088 View in Reaxys

67/383 CAS Registry Number: 71104-39-7 Chemical Name: [4-3 H]benzaldehyde; Benzaldehyd-p-t Linear Structure Formula: C7H5TO Molecular Formula: C7H6O Molecular Weight: 108.116 Type of Substance: isocyclic

O 3

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InChI Key: HUMNYLRZRPPJDN-CNRUNOGKSA-N Note: Substance Label (1) Label References I-p-t

Swain et al.; Journal of the American Chemical Society; vol. 101; (1979); p. 3576,3579, View in Reaxys

Boiling Point (1) Boiling Point [°C]

References

176 - 177

Swain et al.; Journal of the American Chemical Society; vol. 101; (1979); p. 3576,3579, View in Reaxys

Refractive Index (1) Refractive Index Wavelength (Refractive Index) [nm]

Temperature (Refractive Index) [°C]

References

1.5424

Swain et al.; Journal of the American Chemical Society; vol. 101; (1979); p. 3576,3579, View in Reaxys

589

Reaxys ID 3574855 View in Reaxys

68/383

Chemical Name: Dichloroacetic acid * Benzaldehyde Linear Structure Formula: C7H6O*C2H2Cl2O2 Molecular Formula: C2H2Cl2O2*C7H6O Molecular Weight: 235.067 Type of Substance: isocyclic InChI Key: RDJIFUMXYFXSKX-UHFFFAOYSA-N Note:

Substance Label (1) Label References 2

Nogaj, Boleslaw; Dulewicz, Ewa; Brycki, Bogumil; Hrynio, A.; Barczynski, Piotr; et al.; Journal of Physical Chemistry; vol. 94; nb. 4; (1990); p. 1279 - 1285, View in Reaxys

NQR Spectroscopy (1) Description (NQR References Spectroscopy) Nuclear quadrupole resonance

Nogaj, Boleslaw; Dulewicz, Ewa; Brycki, Bogumil; Hrynio, A.; Barczynski, Piotr; et al.; Journal of Physical Chemistry; vol. 94; nb. 4; (1990); p. 1279 - 1285, View in Reaxys

Reaxys ID 3678396 View in Reaxys

69/383

Chemical Name: benzaldehyde ; compound with phosphane; Benzaldehyd; Verbindung mit Phosphan Linear Structure Formula: 4C7H6O*H3P Molecular Formula: 4C7H6O*H3P Molecular Weight: 458.494 Type of Substance: isocyclic InChI Key: VSRXNEYXXYRWHN-UHFFFAOYSA-N Note:

Melting Point (1) 1 of 1

Melting Point [°C]

153

Messinger; Engels; Chemische Berichte; vol. 21; (1888); p. 327, View in Reaxys Crystal Property Description (1) Colour & Other References Properties Nadeln

Messinger; Engels; Chemische Berichte; vol. 21; (1888); p. 327, View in Reaxys

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Reaxys ID 3701411 View in Reaxys

70/383

Chemical Name: benzaldehyde ; compound with aluminium chloride; Benzaldehyd; Verbindung mit Aluminiumchlorid Linear Structure Formula: C7H6O*AlCl3 Molecular Formula: AlCl3*C7H6O Molecular Weight: 239.465 Type of Substance: isocyclic InChI Key: VWADRFVNNJCWPN-UHFFFAOYSA-K Note:

Enthalpy of Formation (1) Comment (EnReferences thalpy of Formation) aus den Komponenten.

Dilke et al.; Transactions of the Faraday Society; vol. 46; (1950); p. 261,267, View in Reaxys

Reaxys ID 3708773 View in Reaxys

71/383 Chemical Name: benzaldehyde ; compound with tin tetrabromide; Benzaldehyd; Verbindung mit Zinntetrabromid Linear Structure Formula: 2C7H6O*Br4Sn Molecular Formula: Br4Sn*2C7H6O Molecular Weight: 650.574 Type of Substance: isocyclic InChI Key: RMXULPOJLKBTHY-UHFFFAOYSA-J Note:

Br 2

O Br

Sn Br Br

Melting Point (1) 1 of 1

Melting Point [°C]

127 - 128

Pfeiffer; Justus Liebigs Annalen der Chemie; vol. 376; (1910); p. 305, View in Reaxys

Reaxys ID 3715183 View in Reaxys

72/383

CAS Registry Number: 91724-51-5 Chemical Name: benzaldehyde ; nitrate; Benzaldehyd; Nitrat; benzaldehyde-nitrate Linear Structure Formula: C7H6O*HNO3 Molecular Formula: C7H6O*HNO3 Molecular Weight: 169.137 Type of Substance: isocyclic InChI Key: QSOGFAUURRNUSX-UHFFFAOYSA-N Note:

Melting Point (1) 1 of 1

Melting Point [°C]

5.4

Shukow; Kassatkin; Zhurnal Russkago Fiziko-Khimicheskago Obshchestva; vol. 41; (1909); p. 163; Chem. Zentralbl.; vol. 80; nb. I; (1909); p. 1760, View in Reaxys

Reaxys ID 3733272 View in Reaxys

73/383 O

Chemical Name: benzaldehyde ; compound with acetic acid anhydride; Benzaldehyd; Verbindung mit Acetanhydrid Linear Structure Formula: 2C7H6O*C4H6O3 Molecular Formula: C4H6O3*2C7H6O Molecular Weight: 314.338

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Type of Substance: isocyclic InChI Key: COQUORINGHHVQV-UHFFFAOYSA-N Note: Melting Point (1) 1 of 1

Melting Point [°C]

van der Beek; Recueil des Travaux Chimiques des Pays-Bas; vol. 47; (1928); p. 304, View in Reaxys

Reaxys ID 3746427 View in Reaxys

74/383 CAS Registry Number: 13571-74-9 Chemical Name: benzaldehyde ; trichloroacetate; Benzaldehyd; Trichloracetat Linear Structure Formula: C7H6O*C2HCl3O2 Molecular Formula: C2HCl3O2*C7H6O Molecular Weight: 269.512 Type of Substance: isocyclic InChI Key: ZFSYRGBOIBGERZ-UHFFFAOYSA-N Note:

Cl Cl Cl

Melting Point (1) 1 of 1

Melting Point [°C]

8.4

Kendall; Gibbons; Journal of the American Chemical Society; vol. 37; (1915); p. 152, View in Reaxys Crystal Property Description (1) Colour & Other References Properties Nadeln

Kendall; Gibbons; Journal of the American Chemical Society; vol. 37; (1915); p. 152, View in Reaxys

Reaxys ID 3818205 View in Reaxys

75/383 Chemical Name: benzaldehyde ; compound with hexachloro antimony (V)-oic acid; Benzaldehyd; Verbindung mit Hexachloroantimon(V)-saeure Linear Structure Formula: C7H6O*Cl6Sb(1-)*H(1+) Molecular Formula: C7H6O*Cl6Sb*H Molecular Weight: 441.6 Type of Substance: isocyclic InChI Key: CIKFLQXYIBLANC-UHFFFAOYSA-I Note:

-1 Cl O

SbCl Cl (v6)Cl Cl

H+

Melting Point (2) 1 of 2

Melting Point [°C]

181

Comment (Melting Point)

Decomposition.Zersetzungsdruck bei -20grad: 547 Torr.

Klages; Muehlbauer; Chemische Berichte; vol. 92; (1959); p. 1818, View in Reaxys 2 of 2

Melting Point [°C]

160 - 180

Solvent (Melting Point)

liquid sulfur dioxide

Comment (Melting Point)

with:0.5 Mol.SO2 (solvent).Zersetzungsdruck bei -18grad: 135 Torr.

Klages; Muehlbauer; Chemische Berichte; vol. 92; (1959); p. 1818, View in Reaxys

Reaxys ID 3826795 View in Reaxys

76/383

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Chemical Name: benzaldehyde ; picrate; Benzaldehyd; Picrat Linear Structure Formula: C7H6O*C6H3N3O7 Molecular Formula: C6H3N3O7*C7H6O Molecular Weight: 335.23 Type of Substance: isocyclic InChI Key: YVXJQMDRHFNNJA-UHFFFAOYSA-N Note:

O O

N O

Melting Point (1) 1 of 1

Melting Point [°C]

70 - 72

Reddelien; Journal fuer Praktische Chemie (Leipzig); vol. <2> 91; (1915); p. 236; Chemische Berichte; vol. 48; (1915); p. 1467, View in Reaxys Crystal Property Description (1) Colour & Other References Properties hellgelbe Prismen Reddelien; Journal fuer Praktische Chemie (Leipzig); vol. <2> 91; (1915); p. 236; Chemische Berichte; vol. 48; (1915); p. 1467, View in Reaxys

Reaxys ID 3893125 View in Reaxys

77/383 Chemical Name: strychnine; compound with benzaldehyde and sulfur dioxide; Strychnin; Verbindung mit Benzaldehyd und Schwefeldioxyd Linear Structure Formula: C21H22N2O2*2C7H6O*2O2S Molecular Formula: 2C7H6O*C21H22N2O2*2O2S Molecular Weight: 674.796 Type of Substance: heterocyclic InChI Key: UQOPQQANENDILO-UHFFFAOYSA-N Note:

N O

O S

Melting Point (1) 1 of 1

Melting Point [°C]

110

Comment (Melting Point)

Decomp.

Mayer; Gazzetta Chimica Italiana; vol. 40 II; (1910); p. 413, View in Reaxys Crystal Property Description (1) Colour & Other References Properties gelbliches Harz

Mayer; Gazzetta Chimica Italiana; vol. 40 II; (1910); p. 413, View in Reaxys

Reaxys ID 3893911 View in Reaxys

78/383 HO

Cl K

O O

Cl –

Chemical Name: benzaldehyde ; trichloroacetate, compound with potassium trichloroacetate; Benzaldehyd; Trichloracetat, Verbindung mit Kaliumtrichloracetat Linear Structure Formula: C7H6O*C2Cl3O2 (1-)*C2HCl3O2*K(1+) Molecular Formula: C2Cl3O2*C2HCl3O2*C7H6O*K Molecular Weight: 470.99 Type of Substance: isocyclic InChI Key: LLWGJLVMSJZJKE-UHFFFAOYSA-M Note:

Cl Cl

Melting Point (1) 1 of 1

Melting Point [°C]

Kobosew; Zhurnal Russkago Fiziko-Khimicheskago Obshchestva; vol. 35; (1903); p. 657; Chem. Zentralbl.; vol. 74; nb. II; (1903); p. 1238, View in Reaxys

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Reaxys ID 3893949 View in Reaxys

79/383

BrK

O–

Chemical Name: benzaldehyde ; tribromo acetate, compound with potassium tribromo acetate; Benzaldehyd; Tribromacetat, Verbindung mit Kaliumtribromacetat Linear Structure Formula: C7H6O*C2Br3O2 (1-)*C2HBr3O2*K(1+) Molecular Formula: C2Br3O2*C2HBr3O2*C7H6O*K Molecular Weight: 737.696 Type of Substance: isocyclic InChI Key: WIBFAYIHVHVLCK-UHFFFAOYSA-M Note:

Melting Point (1) 1 of 1

Melting Point [°C]

88.5

Kobosew; Zhurnal Russkago Fiziko-Khimicheskago Obshchestva; vol. 35; (1903); p. 657; Chem. Zentralbl.; vol. 74; nb. II; (1903); p. 1238, View in Reaxys

Reaxys ID 4046351 View in Reaxys

80/383

F O

Linear Structure Formula: C7H6O*C3F6O Molecular Formula: C3F6O*C7H6O Molecular Weight: 272.147 Type of Substance: isocyclic InChI Key: KUCZDISFDUOTSN-UHFFFAOYSA-N Note:

F F

Refractive Index (1) Refractive Index Wavelength (Refractive Index) [nm]

Temperature (Refractive Index) [°C]

References

1.453

Patent; Stauffer Chem.; US3294841; (1966); Chem.Abstr.; vol. 66; nb. 44778, View in Reaxys

589

Reaxys ID 4048198 View in Reaxys

81/383

F O

Linear Structure Formula: C7H6O*C3ClF5O Molecular Formula: C3ClF5O*C7H6O Molecular Weight: 288.601 Type of Substance: isocyclic InChI Key: ZZSGRKPKJNCXFT-UHFFFAOYSA-N Note:

F Cl

Refractive Index (1) Refractive Index Wavelength (Refractive Index) [nm]

Temperature (Refractive Index) [°C]

References

1.4778

Patent; Stauffer Chem.; US3294841; (1966); Chem.Abstr.; vol. 66; nb. 44778, View in Reaxys

589

Reaxys ID 4049839 View in Reaxys

82/383

F O

F Cl

Linear Structure Formula: C7H6O*C3Cl2F4O Molecular Formula: C3Cl2F4O*C7H6O Molecular Weight: 305.056 Type of Substance: isocyclic InChI Key: MAFAVWPYIIMIDA-UHFFFAOYSA-N Note:

F Cl

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Refractive Index (1) Refractive Index Wavelength (Refractive Index) [nm]

Temperature (Refractive Index) [°C]

References

1.515

Patent; Stauffer Chem.; US3294841; (1966); Chem.Abstr.; vol. 66; nb. 44778, View in Reaxys

589

Reaxys ID 4067587 View in Reaxys

83/383

HO O

CAS Registry Number: 22600-18-6 Linear Structure Formula: C7H6O*C6H8N2O5 Molecular Formula: C6H8N2O5*C7H6O Molecular Weight: 294.264 Type of Substance: heterocyclic InChI Key: CWNBSUJZEVGAIW-UHFFFAOYSA-N Note:

O NH

NH O

Melting Point (1) 1 of 1

Melting Point [°C]

110

Patent; Spiess, C.F.und Sohn; GB1121783; (1965); Chem.Abstr.; vol. 71; nb. 3394h; (1969), View in Reaxys

Reaxys ID 4266150 View in Reaxys

84/383 O*Br(1-)

Linear Structure Formula: C7H6 Molecular Formula: Br*C7H6O Molecular Weight: 186.028 Type of Substance: isocyclic InChI Key: YDGKMPYKTZKZKA-UHFFFAOYSA-M Note:

Br–

Reaxys ID 4858346 View in Reaxys

C–

85/383 CAS Registry Number: 78944-74-8 Chemical Name: Benzoyl radical Linear Structure Formula: C7H5O(1-) Molecular Formula: C7H5O Molecular Weight: 105.116 Type of Substance: isocyclic InChI Key: CYECSKUNKSNXJD-UHFFFAOYSA-N Note:

Substance Label (1) Label References C6H5CO

Nam, Gi-Jung; Xia, Wensheng; Park; Lin; Journal of Physical Chemistry A; vol. 104; nb. 6; (2000); p. 1233 - 1239, View in Reaxys

Reaxys ID 4932787 View in Reaxys

86/383

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Chemical Name: brucine; compound with benzaldehyde and sulfur dioxide; Brucin; Verbindung mit Benzaldehyd und Schwefeldioxid Linear Structure Formula: C23H26N2O4*C7H6O*O2S Molecular Formula: C7H6O*C23H26N2O4*O2S Molecular Weight: 564.659 Type of Substance: heterocyclic InChI Key: IECHCWUJVAWHLI-FIMIILAWSA-N Note:

O H O

H H

O S

Melting Point (1) 1 of 1

Melting Point [°C]

105

Comment (Melting Point)

Decomp.

Mayer,M.; Gazzetta Chimica Italiana; vol. 40 II; (1910); p. 412, View in Reaxys

Reaxys ID 4934702 View in Reaxys

87/383 CAS Registry Number: 108090-98-8 Chemical Name: benzaldehyde ; compound with magnesium bromide; Benzaldehyd; Verbindung mit Magnesiumbromid Linear Structure Formula: 2C7H6O*Br2Mg Molecular Formula: 2C7H6O*Br2Mg Molecular Weight: 396.361 Type of Substance: isocyclic InChI Key: GSXSKXUYGINWLE-UHFFFAOYSA-N Note:

Br2Mg

Melting Point (1) 1 of 1

Melting Point [°C]

153 - 155

Meisenheimer; Justus Liebigs Annalen der Chemie; vol. 442; (1925); p. 200; Justus Liebigs Annalen der Chemie; vol. 446; (1926); p. 84, View in Reaxys

Reaxys ID 4956555 View in Reaxys

88/383 CAS Registry Number: 59025-97-7 Linear Structure Formula: C7H5O Molecular Formula: C7H5O Molecular Weight: 105.116 Type of Substance: isocyclic InChI Key: ZIPXEKIWTNBDRX-UHFFFAOYSA-N Note:

O C

Reaxys ID 5161160 View in Reaxys

89/383 O(1+)*C

OH +

Linear Structure Formula: C7H7 2H3N Molecular Formula: C2H3N*C7H7O Molecular Weight: 148.184 Type of Substance: isocyclic InChI Key: SJYMJPDGNNYGOF-UHFFFAOYSA-O Note:

Substance Label (1) Label References PhCHO H +*MeCN

Bromilow, J.; Abboud, J. L. M.; Lebrilla, C. B.; Taft, R. W.; Scorrano, G.; Lucchini V.; Journal of the American Chemical Society; vol. 103; nb. 18; (1981); p. 5448 - 5453, View in Reaxys

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Reaxys ID 5192273 View in Reaxys O

90/383 Linear Structure Formula: C7H5O(1+)*HO4S(1-) Molecular Formula: C7H5O*HO4S Molecular Weight: 202.188 Type of Substance: isocyclic InChI Key: NXJHABUJKXOEHD-UHFFFAOYSA-M Note:

O–

S O O

Reaxys ID 5489333 View in Reaxys OH

O OH OH

OH HO O

O OH

OH OH

O HO

CAS Registry Number: 78993-05-2; 118092-84-5 Linear Structure Formula: C36H60O30*C7H6O*6H2O Molecular Formula: C7H6O*C36H60O30*6H2O Molecular Weight: 1187.07 Type of Substance: heterocyclic InChI Key: AEZQVWKTACGDLB-RUDABQCWSA-N Note:

O HO

91/383

H HO

6 O

Density (1) 1 of 1

Density [g·cm-3]

1.495

Type (Density)

crystallographic

Harata, Kazuaki; Uekama, Kaneto; Otagiri, Masaki; Hirayama, Fumitoshi; Ogino, Hisashi; Bulletin of the Chemical Society of Japan; vol. 54; nb. 7; (1981); p. 1954 - 1959, View in Reaxys Crystal Phase (2) Description (Crys- Comment (Crystal References tal Phase) Phase) Crystal structure determination

β=90.9 grad, a=7.93 Angstroem, b=13.5 Angstroem, c=24.7 Angstroem, n=2.; Method of determination: Single Crystal X-ray Diffraction

Interplanar spacing

Harata, Kazuaki; Uekama, Kaneto; Otagiri, Masaki; Hirayama, Fumitoshi; Ogino, Hisashi; Bulletin of the Chemical Society of Japan; vol. 54; nb. 7; (1981); p. 1954 - 1959, View in Reaxys

Crystal System (1) Crystal System References monoclinic

Harata, Kazuaki; Uekama, Kaneto; Otagiri, Masaki; Hirayama, Fumitoshi; Ogino, Hisashi; Bulletin of the Chemical Society of Japan; vol. 54; nb. 7; (1981); p. 1954 - 1959, View in Reaxys

Interatomic Distances and Angles (1) Description References Interatomic distances and angles Space Group (1) Space Group 4

Harata, Kazuaki; Uekama, Kaneto; Otagiri, Masaki; Hirayama, Fumitoshi; Ogino, Hisashi; Bulletin of the Chemical Society of Japan; vol. 54; nb. 7; (1981); p. 1954 - 1959, View in Reaxys

References Harata, Kazuaki; Uekama, Kaneto; Otagiri, Masaki; Hirayama, Fumitoshi; Ogino, Hisashi; Bulletin of the Chemical Society of Japan; vol. 54; nb. 7; (1981); p. 1954 - 1959, View in Reaxys

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Reaxys ID 5592934 View in Reaxys

92/383

CAS Registry Number: 91589-23-0 Linear Structure Formula: C7H6O*ClI Molecular Formula: C7H6O*ClI Molecular Weight: 268.482 Type of Substance: isocyclic InChI Key: HPFCUDUPFPUSTR-UHFFFAOYSA-N Note:

Related Structure (1) Related Structure References The author inves- Berthelot, Michel; Helbert, Maryvonne; Laurence, Cristian; Canadian Journal of Chemistry; vol. 63; tigated the config- (1985); p. 958 - 962, View in Reaxys uration

Reaxys ID 5717089 View in Reaxys

93/383

F F O C+

Si–

Linear Structure Formula: C18H8F12O2Si(1-)*C7H5O(1+) Molecular Formula: C7H5O*C18H8F12O2Si Molecular Weight: 617.443 Type of Substance: heterocyclic InChI Key: FWOUCYITHZSELG-UHFFFAOYSA-N Note:

F F

(v4)

Reaxys ID 5844767 View in Reaxys

94/383

CAS Registry Number: 145429-67-0 Linear Structure Formula: C26H22O4*2C7H6O Molecular Formula: 2C7H6O*C26H22O4 Molecular Weight: 610.706 Type of Substance: isocyclic InChI Key: LQIIGCCMKUCWDD-UHFFFAOYSA-N Note:

IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

KBr

Comment (IR Spectroscopy)

3314 - 1689 cm**(-1)

Suzuki; Tetrahedron Letters; vol. 33; nb. 42; (1992); p. 6319 - 6322, View in Reaxys

Reaxys ID 5919529 View in Reaxys

95/383 CAS Registry Number: 100-52-7 Chemical Name: benzaldehyde cation Linear Structure Formula: C7H6O(1+) Molecular Formula: C7H6O Molecular Weight: 106.124 Type of Substance: isocyclic InChI Key: HUMNYLRZRPPJDN-UHFFFAOYSA-N Note:

1 O

Substance Label (1)

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Label

References

table 1 entry 9

Rao, D. N. Ramakrishna; Symons, Martyn C. R.; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); (1985); p. 991 - 1000, View in Reaxys

ESR Spectroscopy (4) 1 of 4

Description (ESR Spectroscopy)

ESR-hyperfine coupling constants

Solvents (ESR Spectroscopy)

CCl3F

Temperature (ESR Spectroscopy) [°C]

-196.2

Comment (ESR Spectroscopy)

1H.

Rao, D. N. Ramakrishna; Symons, Martyn C. R.; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); (1985); p. 991 - 1000, View in Reaxys 2 of 4

Description (ESR Spectroscopy)

ESR-hyperfine coupling constants

Solvents (ESR Spectroscopy)

CCl4

Comment (ESR Spectroscopy)

1H.

Rao, D. N. Ramakrishna; Symons, Martyn C. R.; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); (1985); p. 991 - 1000, View in Reaxys 3 of 4

Description (ESR Spectroscopy)

Signals

Solvents (ESR Spectroscopy)

CCl3F

Temperature (ESR Spectroscopy) [°C]

-196.2

Rao, D. N. Ramakrishna; Symons, Martyn C. R.; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); (1985); p. 991 - 1000, View in Reaxys 4 of 4

Description (ESR Spectroscopy)

Signals

Solvents (ESR Spectroscopy)

CCl4

Rao, D. N. Ramakrishna; Symons, Martyn C. R.; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); (1985); p. 991 - 1000, View in Reaxys

Reaxys ID 5924177 View in Reaxys 1

96/383 O(2+)

Linear Structure Formula: C7H5 Molecular Formula: C7H5O Molecular Weight: 105.116 Type of Substance: isocyclic InChI Key: UIVYRGNJIZIXRC-UHFFFAOYSA-N Note:

1 O C+

Substance Label (1) Label References 3l

Rudenko, Andrej P.; Sarubin, Michail Ja.; Pragst, Fritz; Zeitschrift fuer Chemie (Stuttgart, Germany); vol. 24; nb. 6; (1984); p. 219 - 221, View in Reaxys

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Reaxys ID 6046042 View in Reaxys

97/383 CAS Registry Number: 113815-82-0 Linear Structure Formula: 2C38H52N2O2*C7H6O Molecular Formula: C7H6O*2C38H52N2O2 Molecular Weight: 1243.81 Type of Substance: isocyclic InChI Key: YNRLKQWSABUBRB-UHFFFAOYSA-N Note:

N O O

O N

Substance Label (1) Label References 1*C6H5CHO

Toda, Fumio; Kai, Akihiro; Tagami, Yasunori; Mak, Thomas C. W.; Chemistry Letters; (1987); p. 1393 1396, View in Reaxys

Reaxys ID 6088719 View in Reaxys

98/383

Linear Structure Formula: C8H10NOP*C7H6O Molecular Formula: C7H6O*C8H10NOP Molecular Weight: 273.271 Type of Substance: isocyclic InChI Key: WJBKFDHTGXEBED-UHFFFAOYSA-N Note:

Melting Point (1) 1 of 1

Melting Point [°C]

180 - 182

Solvent (Melting Point)

ethyl acetate

Mitsunobu,O.; Mukaiyama,T.; Journal of Organic Chemistry; vol. 29; (1964); p. 3005 - 3006, View in Reaxys

Reaxys ID 6109628 View in Reaxys

99/383

O H HO

Chemical Name: N-(3α,7α,12α-trihydroxy-5β-cholan-24-oyl)glycine ; compound with benzaldehyde; N-(3α,7α,12αTrihydroxy-5β-cholan-24-oyl)-glycin; Verbindung mit Benzaldehyd Linear Structure Formula: C26H43NO6*C7H6O Molecular Formula: C7H6O*C26H43NO6 Molecular Weight: 571.755 Type of Substance: isocyclic InChI Key: QFJZYACUJDKARX-ZUHYDKSRSA-N Note:

OH H

Melting Point (1) 1 of 1

Melting Point [°C]

Solvent (Melting Point)

benzene

Minovici; Vanghelovici; Bulet. Soc. Chim. Romania; vol. 13; (1931); p. 5,9, View in Reaxys

Reaxys ID 6110094 View in Reaxys

100/383

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Chemical Name: (+)-pilocarpine; compound with benzaldehyde and sulfur dioxide; (+)-Pilocarpin; Verbindung mit Benzaldehyd und Schwefeldioxyd Linear Structure Formula: C11H16N2O2*C7H6O*O2S Molecular Formula: C7H6O*C11H16N2O2*O2S Molecular Weight: 378.449 Type of Substance: heterocyclic InChI Key: NXGZRBBRMQBNBR-NKPZAKOOSA-N Note:

O O

Melting Point (1) 1 of 1

Comment (Melting Point)

Decomp.at:105 degreeC.

Mayer,M.; Gazzetta Chimica Italiana; vol. 40 II; (1910); p. 412, View in Reaxys

Reaxys ID 6111152 View in Reaxys

101/383

N O

Chemical Name: cinchonine; compound with benzaldehyde and sulfurous acid; Cinchonin; Verbindung mit Benzaldehyd und schwefliger Saeure Linear Structure Formula: C19H22N2O*2C7H6O*2H2O3S Molecular Formula: 2C7H6O*C19H22N2O*2H2O3S Molecular Weight: 670.805 Type of Substance: heterocyclic InChI Key: PQNWDDCOQLDOTA-OPMVAYRNSA-N Note:

N HO 2

Melting Point (1) 1 of 1

Comment (Melting Point)

Decomp.at:90 degreeC.

Mayer,M.; Gazzetta Chimica Italiana; vol. 40 II; (1910); p. 411, View in Reaxys Crystal Property Description (1) Colour & Other References Properties Pulver

Mayer,M.; Gazzetta Chimica Italiana; vol. 40 II; (1910); p. 411, View in Reaxys

Reaxys ID 6112230 View in Reaxys

102/383

O O

Chemical Name: (-)-α-narcotine; compound with benzaldehyde and sulfur dioxide; (-)-α-Narcotin; Verbindung mit Benzaldehyd und Schwefeldioxid Linear Structure Formula: C22H23NO7*C7H6O*O2S Molecular Formula: C7H6O*C22H23NO7*O2S Molecular Weight: 583.616 Type of Substance: heterocyclic InChI Key: ZFEZGAROKIQGOL-WCRQIBMVSA-N Note:

H N

O O O

Melting Point (1) 1 of 1

Comment (Melting Point)

Decomp.at:80 degreeC.

Mayer,M.; Gazzetta Chimica Italiana; vol. 40 II; (1910); p. 412, View in Reaxys

Reaxys ID 6112266 View in Reaxys

103/383

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Chemical Name: brucine; compound with benzaldehyde and sulfurous acid; Brucin; Verbindung mit Benzaldehyd und schwefliger Saeure Linear Structure Formula: C23H26N2O4*C7H6O*H2O3S Molecular Formula: C7H6O*C23H26N2O4*H2O3S Molecular Weight: 582.675 Type of Substance: heterocyclic InChI Key: CBNHITVPDUDUDL-FIMIILAWSA-N Note:

N H

O H O

Melting Point (1) 1 of 1

Melting Point [°C]

125

Comment (Melting Point)

Decomp.

Mayer; Gazzetta Chimica Italiana; vol. 40 II; (1910); p. 403, View in Reaxys Crystal Property Description (1) Colour & Other References Properties Pulver

Mayer; Gazzetta Chimica Italiana; vol. 40 II; (1910); p. 403, View in Reaxys

Reaxys ID 6237026 View in Reaxys 1

104/383 O(1-)*H

Linear Structure Formula: C7H6 2O Molecular Formula: C7H6O*H2O Molecular Weight: 124.139 Type of Substance: isocyclic InChI Key: VBXYAKBKJUUJDR-UHFFFAOYSA-N Note:

-1 O

Reaxys ID 6241826 View in Reaxys 1

105/383 Linear Structure Formula: C7H6O(1-)*CH4O Molecular Formula: CH4O*C7H6O Molecular Weight: 138.166 Type of Substance: isocyclic InChI Key: PNHHVOISKCAJLC-UHFFFAOYSA-N Note:

-1 O

Reaxys ID 6364661 View in Reaxys

106/383 Linear Structure Formula: C31H49AlO2*C7H6O Molecular Formula: C7H6O*C31H49AlO2 Molecular Weight: 586.834 Type of Substance: isocyclic InChI Key: SLEYBWJFKPURIC-UHFFFAOYSA-L Note:

O Al

NMR Spectroscopy (1) 1 of 1

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy)

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Temperature (NMR Spectroscopy) [°C]

-50

Maruoka, Keiji; Concepcion, Arnel B.; Murase, Noriaki; Oishi, Masataka; Hirayama, Naoki; Yamamoto, Hisashi; Journal of the American Chemical Society; vol. 115; nb. 10; (1993); p. 3943 - 3949, View in Reaxys

Reaxys ID 6379078 View in Reaxys

107/383 Linear Structure Formula: 2C42H70O35*C7H6O Molecular Formula: C7H6O*2C42H70O35 Molecular Weight: 2376.12 Type of Substance: heterocyclic InChI Key: WFHFGDIKIXDWNX-ZQOBQRRWSA-N Note:

HO O

O HO OH

O O

OH HO

OH OH

HO HO

OH OH O

OH HO OH

OH HO

O O

Substance Label (1) Label References β-CD-PhCHO

Smith, Carmen Z.; Utley, James H. P.; Journal of the Chemical Society, Chemical Communications; nb. 10; (1981); p. 492 - 494, View in Reaxys

Reaxys ID 6382043 View in Reaxys

108/383 Linear Structure Formula: 2C42H70O35*C7H6O(1-) Molecular Formula: C7H6O*2C42H70O35 Molecular Weight: 2376.12 Type of Substance: heterocyclic InChI Key: WFHFGDIKIXDWNX-ZQOBQRRWSA-N Note:

HO O

HO 1

HO OH

-1 O

OH HO

OH OH

HO HO

OH OH OH

HO OH

OH HO O

O O

Substance Label (1) Label References β-CD-PhCHO*-

Smith, Carmen Z.; Utley, James H. P.; Journal of the Chemical Society, Chemical Communications; nb. 10; (1981); p. 492 - 494, View in Reaxys

Reaxys ID 6547823 View in Reaxys

109/383 C7H5O(1+)*BF4 (1-)

Linear Structure Formula: Molecular Formula: BF4*C7H5O Molecular Weight: 191.921 Type of Substance: isocyclic InChI Key: VTQRXFVADLHDFH-UHFFFAOYSA-N Note:

-1 F

(v4)

B F F

Substance Label (1)

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Label

References

XXXIf

Shchegolev, A.A.; Smit, W.A.; Mikaelyan, G.S.; Gybin, A.S.; Kal'yan, Yu.V.; et al.; Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation); vol. 33; nb. 11; (1984); p. 2355 - 2363; Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya; nb. 11; (1984); p. 2571 - 2580, View in Reaxys

Reaxys ID 6561072 View in Reaxys

110/383 O(1-)*C

Br–

(1-)*Mg(2+) Linear Structure Formula: C9H11 7H6O*Br Molecular Formula: Br*C7H6O*C9H11O*Mg Molecular Weight: 345.519 Type of Substance: isocyclic InChI Key: XLWOKZWCHSHFCS-UHFFFAOYSA-L Note:

–O

Mg2+

Substance Label (1) Label References 1, R = Ph

Dradi, Emanuele; Pochini, Andrea; Ungaro, Rocco; Gazzetta Chimica Italiana; vol. 110; nb. 5/6; (1980); p. 353 - 356, View in Reaxys

NMR Spectroscopy (1) 1 of 1

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- benzene-d6 scopy) Dradi, Emanuele; Pochini, Andrea; Ungaro, Rocco; Gazzetta Chimica Italiana; vol. 110; nb. 5/6; (1980); p. 353 356, View in Reaxys

Reaxys ID 6590834 View in Reaxys

111/383

N+

Cl –

Chemical Name: 1:1 complex of benzaldehyde and 1,1,1",1"tetraethyl-5',14',20',29',32',33',36'-heptamethyldispiro<piperidine-4,2'-<7,12,22,27>tetraoxapentacyclo<26.2.2.23,6.213,16.218,21>octatriaconta<3,5,13,15,18,20,28,30,31,33,35,37>dodecane-17',4"-piperidi...; 1:1 complex of benzaldehyde and 1,1,1",1"-tetraethyl-5', 14',20',29',32',33',36'-heptamethyldispiro[piperidine-4,2'[7,12,22,27]tetraoxapentacyclo[26.2.2.23,6.213,16.218,21]octatriaconta[3,5,13,15,18,20,28,30,31,33,35,37]dodecane-17',4"-piperidi... Linear Structure Formula: C57H82N2O4 (2+)*C7H6O*2Cl(1-) Molecular Formula: C7H6O*C57H82N2O4*2Cl Molecular Weight: 1036.32 Type of Substance: heterocyclic InChI Key: FWNDOBHLGSRTAL-UHFFFAOYSA-M Note:

Substance Label (1) Label References 14*benzaldehyde

Tam-Chang, Suk-Wah; Jimenez, Leslie; Diederich, Francois; Helvetica Chimica Acta; vol. 76; (1993); p. 2616 - 2639, View in Reaxys

Electrochemical Behaviour (1) Description (Elec- References trochemical Behaviour)

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Stability constant

Tam-Chang, Suk-Wah; Jimenez, Leslie; Diederich, Francois; Helvetica Chimica Acta; vol. 76; (1993); p. 2616 - 2639, View in Reaxys

Reaxys ID 6591285 View in Reaxys

112/383

O 3 Cl –

S N+ O

N+

Chemical Name: 1:1 complex of benzaldehyde and 1,1,1",1"tetraethyl-5',14',20',29',32',33',36'-heptamethyl-37'-<(4-methylthiazolium-3-yl)methyl>dispiro<piperidine-4,2'-<7,12,22,27>tetraoxapentacyclo<26.2.2.23,6.213,16.218,21>octatriaconta<3,5,13,15,18,20,28,3...; 1:1 complex of benzaldehyde and 1,1,1",1"-tetraethyl-5',14',20',29',32',33',36'-heptamethyl-37'-[(4methylthiazolium-3-yl)methyl]dispiro[piperidine-4,2'[7,12,22,27]tetraoxapentacyclo[26.2.2.23,6.213,16.218,21]octatriaconta[3,5,13,15,18,20,28,3... Linear Structure Formula: C62H88N3O4S(3+)*C7H6O*3Cl(1-) Molecular Formula: C7H6O*C62H88N3O4S*3Cl Molecular Weight: 1183.95 Type of Substance: heterocyclic InChI Key: ULQZPSLBVMIJHU-UHFFFAOYSA-M Note:

Substance Label (1) Label References 3*benzaldehyde

Tam-Chang, Suk-Wah; Jimenez, Leslie; Diederich, Francois; Helvetica Chimica Acta; vol. 76; (1993); p. 2616 - 2639, View in Reaxys

Electrochemical Behaviour (1) Description (Elec- References trochemical Behaviour) Stability constant

Tam-Chang, Suk-Wah; Jimenez, Leslie; Diederich, Francois; Helvetica Chimica Acta; vol. 76; (1993); p. 2616 - 2639, View in Reaxys

Reaxys ID 6615560 View in Reaxys

113/383

Linear Structure Formula: C7H5O*C3H7O Molecular Formula: C3H7O*C7H5O Molecular Weight: 164.204 Type of Substance: isocyclic InChI Key: MQWFYKICKVWOJH-UHFFFAOYSA-N Note:

Substance Label (1) Label References 1 RP

Wu, Chung-Hsi; Jenks, William S.; Koptyug, Igor V.; Ghatlia, Naresh D.; Lipson, Matthew; Tarasov, Valery F.; Turro, Nicholas J.; Journal of the American Chemical Society; vol. 115; nb. 21; (1993); p. 9583 9595, View in Reaxys

Association (MCS) (2) 1 of 2

Description (Association Further physical properties of the complex (MCS)) Solvent (Association (MCS))

H2O

Partner (Association (MCS))

sodium lauryl sulfate

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2 of 2

Description (Association Further physical properties of the complex (MCS)) Solvent (Association (MCS))

H2O

Partner (Association (MCS))

Trimethyldecylammonium bromide; with and without MnCl2

Reaxys ID 6619371 View in Reaxys

114/383 Linear Structure Formula: C9H19O*C7H5O Molecular Formula: C7H5O*C9H19O Molecular Weight: 248.365 Type of Substance: isocyclic InChI Key: JBTHTIPNPZZBRP-UHFFFAOYSA-N Note:

C OH

Substance Label (1) Label References 5 RP

Association (MCS) (3) 1 of 3

Description (Association Further physical properties of the complex (MCS)) Solvent (Association (MCS))

H2O

Partner (Association (MCS))

sodium lauryl sulfate

Description (Association Further physical properties of the complex (MCS)) Solvent (Association (MCS))

H2O

Partner (Association (MCS))

Trimethyldecylammonium bromide; with and without MnCl2

Description (Association Further physical properties of the complex (MCS)) Solvent (Association (MCS))

H2O

Partner (Association (MCS))

N-hexadecyl-N,N,N-trimethylammonium bromide; with and without MnCl2

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Reaxys ID 6620009 View in Reaxys

115/383 Linear Structure Formula: C7H5O*C6H11O Molecular Formula: C6H11O*C7H5O Molecular Weight: 204.269 Type of Substance: isocyclic InChI Key: LUXKHAPDCJAATM-UHFFFAOYSA-N Note:

Substance Label (1) Label References 3 RP

Association (MCS) (1) 1 of 1

Description (Association Further physical properties of the complex (MCS)) Solvent (Association (MCS))

H2O

Partner (Association (MCS))

sodium lauryl sulfate

Reaxys ID 6623637 View in Reaxys

O 2H

116/383 Linear Structure Formula: C7H10 (2)H3O*C7H5O Molecular Formula: C7H5O*C7H13O Molecular Weight: 221.272 Type of Substance: isocyclic InChI Key: QTRKPXKQQUTFGS-NIIDSAIPSA-N Note:

Substance Label (1) Label References 7 RP

Association (MCS) (1) 1 of 1

Description (Association Further physical properties of the complex (MCS)) Solvent (Association (MCS))

H2O

Partner (Association (MCS))

sodium lauryl sulfate

Reaxys ID 6752254 View in Reaxys O

117/383 N

Linear Structure Formula: C7H6O*CH4N2O2 Molecular Formula: CH4N2O2*C7H6O Molecular Weight: 182.179 Type of Substance: isocyclic

H N

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InChI Key: CJWMNHHMXKREKS-UHFFFAOYSA-N Note: Substance Label (1) Label References V*BA

Ulashkevich, Yu. V.; Bazanov, A. G.; Denisov, G. S.; Tselinskii, I. V.; Journal of Applied Spectroscopy; vol. 36; (1982); p. 457 - 463; Zhurnal Prikladnoi Spektroskopii; vol. 36; nb. 4; (1982); p. 643 - 650, View in Reaxys

Enthalpy of Formation (1) Enthalpy of ForTemperature (Enmation [Jmol-1] thalpy of Formation) [°C] 11000

References

Reaxys ID 6754001 View in Reaxys

118/383 Linear Structure Formula: C7H6O*C3H8N2O2 Molecular Formula: C3H8N2O2*C7H6O Molecular Weight: 210.233 Type of Substance: isocyclic InChI Key: BBRKWGDTSYLBSE-UHFFFAOYSA-N Note:

H N

N O

Substance Label (1) Label References IV*BA

Enthalpy of Formation (1) Enthalpy of ForTemperature (Enmation [Jmol-1] thalpy of Formation) [°C] 11000

References

Reaxys ID 6755144 View in Reaxys

119/383 Linear Structure Formula: C7H6O*C4H10N2O2 Molecular Formula: C4H10N2O2*C7H6O Molecular Weight: 224.26 Type of Substance: isocyclic InChI Key: JFQVRFZSZRFXNM-UHFFFAOYSA-N Note:

H N

Substance Label (1) Label References III*BA

Enthalpy of Formation (1) Enthalpy of ForTemperature (Enmation [Jmol-1] thalpy of Formation) [°C] 12000

References

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Reaxys ID 6755798 View in Reaxys

120/383 Linear Structure Formula: C7H6O*C3H5N3O2 Molecular Formula: C3H5N3O2*C7H6O Molecular Weight: 221.216 Type of Substance: isocyclic InChI Key: DGWLUGSWHTXBEA-UHFFFAOYSA-N Note:

H N

Substance Label (1) Label References VI*BA

Enthalpy of Formation (1) Enthalpy of ForTemperature (Enmation [Jmol-1] thalpy of Formation) [°C] 13000

References

Reaxys ID 6762465 View in Reaxys

121/383 Linear Structure Formula: C7H6O*C3H5N5O8 Molecular Formula: C3H5N5O8*C7H6O Molecular Weight: 345.225 Type of Substance: isocyclic InChI Key: NZZZAFSIKFKPND-UHFFFAOYSA-N Note:

O O O

O N

N H

Substance Label (1) Label References VII*BA

Enthalpy of Formation (1) Enthalpy of ForTemperature (Enmation [Jmol-1] thalpy of Formation) [°C] 14000

References

Reaxys ID 6857002 View in Reaxys

122/383 CAS Registry Number: 95676-08-7 Chemical Name: <17O>benzoyl radical; [17O]benzoyl radical Linear Structure Formula: C7H5 (17)O Molecular Formula: C7H5O Molecular Weight: 106.117 Type of Substance: isocyclic InChI Key: LEVJVKGPFAQPOI-VJJZLTLGSA-N Note:

17O

ESR Spectroscopy (2) 1 of 2

Description (ESR Spectroscopy)

ESR-hyperfine coupling constants

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Solvents (ESR Spectroscopy)

toluene

Temperature (ESR Spectroscopy) [°C]

-50.2

Comment (ESR Spectroscopy)

1H, 17O.

Turro, Nicholas J.; Paczkowski, Mark A.; Wan, Peter; Journal of Organic Chemistry; vol. 50; nb. 9; (1985); p. 1399 - 1404, View in Reaxys 2 of 2

Description (ESR Spectroscopy)

Spectrum

Solvents (ESR Spectroscopy)

toluene

Temperature (ESR Spectroscopy) [°C]

-50.2

Turro, Nicholas J.; Paczkowski, Mark A.; Wan, Peter; Journal of Organic Chemistry; vol. 50; nb. 9; (1985); p. 1399 - 1404, View in Reaxys

Reaxys ID 6946684 View in Reaxys

123/383 C7H7*C6 (13)CH5O

13C

Linear Structure Formula: Molecular Formula: C7H5O*C7H7 Molecular Weight: 197.238 Type of Substance: isocyclic InChI Key: UIVSDAONQADTDA-NWZHYJCUSA-N Note:

O H 2C

Substance Label (1) Label References PhC(.)O*(.)CH2P h

Avdievich, N. I.; Bagryanskaya, E. G.; Tarasov, V. F.; Sagdeev, R. Z.; Zeitschrift fuer Physikalische Chemie (Muenchen, Germany); vol. 182; nb. 1/2; (1993); p. 107 - 118, View in Reaxys

ESR Spectroscopy (1) 1 of 1

Description (ESR Spectroscopy)

ESR-hyperfine coupling constants

Comment (ESR Spectroscopy)

13C. Solvent(s): further solvent(s)

Avdievich, N. I.; Bagryanskaya, E. G.; Tarasov, V. F.; Sagdeev, R. Z.; Zeitschrift fuer Physikalische Chemie (Muenchen, Germany); vol. 182; nb. 1/2; (1993); p. 107 - 118, View in Reaxys

Reaxys ID 6947385 View in Reaxys

124/383 Linear Structure Formula: C8H9*C6 (13)CH5O Molecular Formula: C7H5O*C8H9 Molecular Weight: 211.265 Type of Substance: isocyclic InChI Key: QLMCJSXKPXSZMV-ACXDUDPJSA-N Note:

Substance Label (1) Label References PhC(.)O*(.)CH(C H3)Ph

Avdievich, N. I.; Bagryanskaya, E. G.; Tarasov, V. F.; Sagdeev, R. Z.; Zeitschrift fuer Physikalische Chemie (Muenchen, Germany); vol. 182; nb. 1/2; (1993); p. 107 - 118, View in Reaxys

NMR Spectroscopy (1) 1 of 1

Description (NMR Spec- Spectrum troscopy)

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Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- various solvent(s) scopy) Avdievich, N. I.; Bagryanskaya, E. G.; Tarasov, V. F.; Sagdeev, R. Z.; Zeitschrift fuer Physikalische Chemie (Muenchen, Germany); vol. 182; nb. 1/2; (1993); p. 107 - 118, View in Reaxys

Reaxys ID 6995457 View in Reaxys

125/383

Linear Structure Formula: C25H42O5*C7H6O Molecular Formula: C7H6O*C25H42O5 Molecular Weight: 528.73 Type of Substance: isocyclic InChI Key: WCWVQPRTWQLOMJ-OITSPVDTSA-N Note:

OH H

Substance Label (1) Label References 2*PhCHO

Miyata, Mikiji; Goonewardena, Wyjayanthi; Shibakami, Motonari; Takemoto, Kiichi; Masui, Akihiko; et al.; Journal of the Chemical Society, Chemical Communications; nb. 15; (1987); p. 1140 - 1141, View in Reaxys

Decomposition (1) 1 of 1

Decomposition [°C]

Reaxys ID 7174086 View in Reaxys

126/383 Chemical Name: hexakis(2,3,6-tri-O-methyl)-α-cyclodextrinbenzaldehyde Linear Structure Formula: C54H96O30*C7H6O Molecular Formula: C7H6O*C54H96O30 Molecular Weight: 1331.46 Type of Substance: heterocyclic InChI Key: VYDIXFICOQOZIM-PTMMIBSJSA-N Note:

O O O

O O

O O O

Density (1) 1 of 1

Density [g·cm-3]

1.22

Type (Density)

crystallographic

Harata, Kazuaki; Uekama, Kaneto; Otagiri, Masaki; Hirayama, Fumitoshi; Sugiyama, Yukio; Bulletin of the Chemical Society of Japan; vol. 55; nb. 11; (1982); p. 3386 - 3389, View in Reaxys Crystal Phase (1) Description (Crys- Comment (Crystal References tal Phase) Phase) Crystal structure determination

β=106.1 grad, a=11.6 Angstroem, b=23.83 Angstroem, c=13.59 Ang-

Harata, Kazuaki; Uekama, Kaneto; Otagiri, Masaki; Hirayama, Fumitoshi; Sugiyama, Yukio; Bulletin of the Chemical Society of Japan; vol. 55; nb. 11; (1982); p. 3386 3389, View in Reaxys

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stroem, n=2.; Method of determination: Single Crystal X-ray Diffraction Crystal System (1) Crystal System References monoclinic

Harata, Kazuaki; Uekama, Kaneto; Otagiri, Masaki; Hirayama, Fumitoshi; Sugiyama, Yukio; Bulletin of the Chemical Society of Japan; vol. 55; nb. 11; (1982); p. 3386 - 3389, View in Reaxys

Interatomic Distances and Angles (1) Description References Interatomic distances and angles

Harata, Kazuaki; Uekama, Kaneto; Otagiri, Masaki; Hirayama, Fumitoshi; Sugiyama, Yukio; Bulletin of the Chemical Society of Japan; vol. 55; nb. 11; (1982); p. 3386 - 3389, View in Reaxys

Space Group (1) Space Group

References

Harata, Kazuaki; Uekama, Kaneto; Otagiri, Masaki; Hirayama, Fumitoshi; Sugiyama, Yukio; Bulletin of the Chemical Society of Japan; vol. 55; nb. 11; (1982); p. 3386 - 3389, View in Reaxys

Reaxys ID 7913045 View in Reaxys

127/383

OH O

OH OH HO O

OH O

Raman Spectroscopy (1) Description (Ram- Comment (Raman Spectroscopy) an Spectroscopy) neat (no solvent, solid phase)

HO OH

Spectrum

Chemical Name: α-cyclodextrin*benzaldehyde Linear Structure Formula: C36H60O30*C7H6O Molecular Formula: C7H6O*C36H60O30 Molecular Weight: 1078.98 Type of Substance: heterocyclic InChI Key: HCMZTWAXLLHZHF-CXAPYBKYSA-N Note:

References Amado, Ana M.; Ribeiro-Claro, Paulo J. A.; Journal of the Chemical Society - Faraday Transactions; vol. 93; nb. 14; (1997); p. 2387 - 2390, View in Reaxys

Reaxys ID 7934371 View in Reaxys

128/383 O

–O

O O

1 O O S O–

O OH

OH O

O– S

O HO

HO O

O O

H 2 N H 2 Na +

(v4)

Linear Structure Formula: C32H20O20S4 (4-)*C H O*2H N(1+)*2Na(1+) 7 6 4 Molecular Formula: C7H6O*C32H20O20S4*2H4N*2Na Molecular Weight: 1040.94 Type of Substance: isocyclic InChI Key: GGHZAXIUWUEQKI-UHFFFAOYSA-J Note:

O–

Electrochemical Behaviour (1) Description (Elec- References trochemical Behaviour)

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Stability constant

Poh, Bo-Long; Ng, Yian Yian; Tetrahedron; vol. 54; nb. 1-2; (1998); p. 129 - 134, View in Reaxys

Reaxys ID 8191520 View in Reaxys

129/383 Chemical Name: aromatic aldehydes; aromatic ketones; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: 4-methyl-benzaldehyde; benzaldehyde; 2-methyl-benzaldehyde; benzophenone; 9H-fluoren-9one; aromatic aldehydes; aromatic ketones; mixture of Note:

No Structure

Exposure Assessment (1) Sources References presence in clean Jay, K.; Stieglitz, L.; Chemosphere; vol. 30; nb. 7; (1995); p. 1249 - 1260, View in Reaxys offgas; municipal waste incineration plant; Germany Concentration in the Environment (1) 1 of 1

Media (Concentration in the Environment)

clean offgas

Location

Germany

Contamination Concentration

9 ng/l

Method, Remarks (Concentration in the Environment)

municipal waste incineration plant; water vapor condensation; XAD-resin filters; adsorption/thermodesorption; adsorption/elution; GC-FID analysis

Jay, K.; Stieglitz, L.; Chemosphere; vol. 30; nb. 7; (1995); p. 1249 - 1260, View in Reaxys

Reaxys ID 8196566 View in Reaxys

130/383 Chemical Name: synthetic blend: phenylacetaldehyde; 2-phenylethanol; 6-methylhept-5-en-2-one; benzaldehyde; methyl phenylacetate; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: 6-methyl-hept-5-en-2-one; phenylacetaldehyde; benzaldehyde; phenyl-acetic acid methyl ester; 2-phenyl-ethanol Note:

No Structure

Ecotoxicology (2) 1 of 2

Effect (Ecotoxicology)

pheromone activity

Species or Test-System (Ecotoxicology)

Pieris rapae, cabbage butterfly

Sex

male and female

Concentration (Ecotoxicology)

50 mg

Kind of Dosing (Ecotoxi- amounts and proportions of chemicals in title comp. was similar to that found in extract of cology) L. japonicum flowers Exposure Period (Ecotoxicology)

30 min

Method (Ecotoxicology)

test for attraction to artificial flowers; scented and unscented flower models; title comp. was dissolved in 50 ml of water; 2 treated and 2 control flowers were diagonally placed at the corner of a square in the experim. arena

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Further Details (Ecotoxi- butterflies was starved for at least 12 h prior to experiment; 5-8 adults of both sexes for cology) each test; experiment under fluorescent light (3500 lux); flowers were rotated once every 10 min; 6 replicates for each trial Results

title comp. significantly enhanced (6.27-fold) the frequency of alighting on artificial flowers; attractive effect of title comp. was significantly more strong than those of single compounds

Honda, Keiichi; Omura, Hisashi; Hayashi, Nanao; Journal of Chemical Ecology; vol. 24; nb. 12; (1998); p. 2167 2180, View in Reaxys 2 of 2

Effect (Ecotoxicology)

pheromone activity

Species or Test-System (Ecotoxicology)

Pieris rapae, cabbage butterfly

Sex

male and female

Concentration (Ecotoxicology)

869 μg

Kind of Dosing (Ecotoxi- amounts and proportions of chemicals in title comp. was similar to those found in 5 mg of cology) extract of L. japonicum flowers Exposure Period (Ecotoxicology)

30 min

Method (Ecotoxicology)

title comp. significantly enhanced (3.62-fold) the frequency of alighting on artificial flowers; attractive effect of title comp. was significanty higher than the effect of actual floral extract

Honda, Keiichi; Omura, Hisashi; Hayashi, Nanao; Journal of Chemical Ecology; vol. 24; nb. 12; (1998); p. 2167 2180, View in Reaxys

Reaxys ID 8197317 View in Reaxys

131/383 Chemical Name: C3-C18 aldehydes; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; propionaldehyde; butyraldehyde; hexanal; pentanal; C3-C18 aldehydes; mixture of Note:

No Structure

Exposure Assessment (1) Exposure Sources distribution in estuarine water in the Southampton Water estuary, central southern England, station Hythe Knock, 23 March 1995

References

mainly biogenic, Bianchi, Alexander P.; Varney, Mark S.; Water Research; vol. 32; nb. 2; (1998); p. 352 minor contribution - 370, View in Reaxys of industrial wastewaters and SDW effluents

Concentration in the Environment (1) 1 of 1

Media (Concentration in the Environment)

estuarine water

Location

Southampton Water estuary, southern England

Contamination Concentration

620 - 7205 ng/l

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Method, Remarks (Concentration in the Environment)

open-loop stripping analysis-purge-and trap method; samlples (n = 52) collected at 7 stations during two surveys: 1987/88 and 1995; no significant differences in the mean concn. of title comp. in 1995 compared to 1987/88

Bianchi, Alexander P.; Varney, Mark S.; Water Research; vol. 32; nb. 2; (1998); p. 352 - 370, View in Reaxys

Reaxys ID 8308174 View in Reaxys

13C

132/383 Chemical Name: [1-13C]benzaldehyde Linear Structure Formula: C6 (13)CH6O Molecular Formula: C7H6O Molecular Weight: 107.113 Type of Substance: isocyclic InChI Key: HUMNYLRZRPPJDN-CDYZYAPPSA-N Note:

Substance Label (1) Label References 5a

Raap, Jan; Nieuwenhuis, Saskia; Creemers, Alain; Hexspoor, Sander; Kragl, Udo; Lugtenburg, Johan; European Journal of Organic Chemistry; nb. 10; (1999); p. 2609 - 2621, View in Reaxys

NMR Spectroscopy (4) 1 of 4

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

600

Raap, Jan; Nieuwenhuis, Saskia; Creemers, Alain; Hexspoor, Sander; Kragl, Udo; Lugtenburg, Johan; European Journal of Organic Chemistry; nb. 10; (1999); p. 2609 - 2621, View in Reaxys 2 of 4

Nucleus (NMR Spectroscopy)

Coupling Nuclei

13C

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

600

Raap, Jan; Nieuwenhuis, Saskia; Creemers, Alain; Hexspoor, Sander; Kragl, Udo; Lugtenburg, Johan; European Journal of Organic Chemistry; nb. 10; (1999); p. 2609 - 2621, View in Reaxys 3 of 4

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

151

Raap, Jan; Nieuwenhuis, Saskia; Creemers, Alain; Hexspoor, Sander; Kragl, Udo; Lugtenburg, Johan; European Journal of Organic Chemistry; nb. 10; (1999); p. 2609 - 2621, View in Reaxys 4 of 4

Nucleus (NMR Spectroscopy)

13C

Coupling Nuclei

13C

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Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

151

Raap, Jan; Nieuwenhuis, Saskia; Creemers, Alain; Hexspoor, Sander; Kragl, Udo; Lugtenburg, Johan; European Journal of Organic Chemistry; nb. 10; (1999); p. 2609 - 2621, View in Reaxys

Reaxys ID 8319490 View in Reaxys

H 13C H 13C

H 13C

13C

H 13C

133/383 Chemical Name: [13C7]benzaldehyde Linear Structure Formula: (13)C7H6O Molecular Formula: C7H6O Molecular Weight: 113.047 Type of Substance: isocyclic InChI Key: HUMNYLRZRPPJDN-BNUYUSEDSA-N Note:

13CH

Substance Label (1) Label References 1b

Woo, Peter W. K.; Hartman, Jon; Hicks, James; Hayes, Roger; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 42; nb. 2; (1999); p. 135 - 145, View in Reaxys

NMR Spectroscopy (4) 1 of 4

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

200

Woo, Peter W. K.; Hartman, Jon; Hicks, James; Hayes, Roger; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 42; nb. 2; (1999); p. 135 - 145, View in Reaxys 2 of 4

Nucleus (NMR Spectroscopy)

Coupling Nuclei

1H; 13C

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

200

Woo, Peter W. K.; Hartman, Jon; Hicks, James; Hayes, Roger; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 42; nb. 2; (1999); p. 135 - 145, View in Reaxys 3 of 4

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

Woo, Peter W. K.; Hartman, Jon; Hicks, James; Hayes, Roger; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 42; nb. 2; (1999); p. 135 - 145, View in Reaxys 4 of 4

Nucleus (NMR Spectroscopy)

13C

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Coupling Nuclei

13C

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

Woo, Peter W. K.; Hartman, Jon; Hicks, James; Hayes, Roger; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 42; nb. 2; (1999); p. 135 - 145, View in Reaxys

Reaxys ID 8388682 View in Reaxys

134/383 Chemical Name: benzaldehyde; cycloheximide; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: cycloheximide; benzaldehyde Note:

No Structure Biodegradation (1) 1 of 1

Type (Biodegradation)

anaerobic

Inoculum

aquifer sediment

Concentration (Biodegradation)

2 mg/l

Temperature (Biodegradation) [°C]

Method, Remarks (Biodegradation)

aquifer sediment and groundwater were obtained from a field site in Rocky Point; total benzaldehyde consumption in the presence and absence of cycloheximide after 360 h of incubation was 62 and 57 mg, resp.

Kota, Sreenivas; Borden, Robert C.; Barlaz, Morton A.; FEMS Microbiology Ecology; vol. 29; nb. 2; (1999); p. 179 - 189, View in Reaxys

Reaxys ID 8391408 View in Reaxys

135/383 Chemical Name: buffalo gourd root powder volatiles Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; benzyl alcohol; hexan-1-ol; pelargonaldehyde; (dl)-cis-1-octen-3-ol; buffalo gourd root powder volatiles Note:

No Structure

Ecotoxicology (6) 1 of 6

Effect (Ecotoxicology)

attraction

Species or Test-System (Ecotoxicology)

Diabrotica barberi, northern corn rootworm beetles

Sex

male and female

Exposure Period (Ecotoxicology)

Method (Ecotoxicology)

sprinkled corn leaves; beetles counting

Results

the mean numbers of beetles on treated leaves: 0.4-1.4

Cosse, Allard A.; Baker, Thomas C.; Journal of Chemical Ecology; vol. 25; nb. 1; (1999); p. 51 - 66, View in Reaxys 2 of 6

Effect (Ecotoxicology)

attraction

Species or Test-System (Ecotoxicology)

Diabrotica virgifera virgifera, western corn rootworm beetle

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Sex

male and female

Exposure Period (Ecotoxicology)

Method (Ecotoxicology)

sprinkled corn leaves; beetles counting

Results

the mean numbers of beetles on treated leaves: 7.6

Cosse, Allard A.; Baker, Thomas C.; Journal of Chemical Ecology; vol. 25; nb. 1; (1999); p. 51 - 66, View in Reaxys 3 of 6

Effect (Ecotoxicology)

attraction

Species or Test-System (Ecotoxicology)

Diabrotica undecimpunctata, southern corn rootworm beetles

Sex

male and female

Exposure Period (Ecotoxicology)

24 h

Method (Ecotoxicology)

contaminated traps; control traps; 5 replications

Results

the daily averages of traped beetles: 7.12 (0.76 in control)

Cosse, Allard A.; Baker, Thomas C.; Journal of Chemical Ecology; vol. 25; nb. 1; (1999); p. 51 - 66, View in Reaxys 4 of 6

Effect (Ecotoxicology)

attraction

Species or Test-System (Ecotoxicology)

Diabrotica undecimpunctata, southern corn rootworm beetles

Sex

male and female

Kind of Dosing (Ecotoxi- 200 mg over 4 leaves cology) Exposure Period (Ecotoxicology)

Method (Ecotoxicology)

sprinkled corn leaves; beetles counting

Results

the mean numbers of beetles on treated leaves: 0-0.4

Cosse, Allard A.; Baker, Thomas C.; Journal of Chemical Ecology; vol. 25; nb. 1; (1999); p. 51 - 66, View in Reaxys 5 of 6

Effect (Ecotoxicology)

attraction

Species or Test-System (Ecotoxicology)

Diabrotica barberi, northern corn rootworm beetles

Sex

male and female

Exposure Period (Ecotoxicology)

24 h

Method (Ecotoxicology)

contaminated traps; control traps; 5 replications

Results

the daily averages of traped beetles: 1.92 (0.92 in control)

Cosse, Allard A.; Baker, Thomas C.; Journal of Chemical Ecology; vol. 25; nb. 1; (1999); p. 51 - 66, View in Reaxys 6 of 6

Effect (Ecotoxicology)

attraction

Species or Test-System (Ecotoxicology)

Diabrotica virgifera virgifera, western corn rootworm beetle

Sex

male and female

Exposure Period (Ecotoxicology)

24 h

Method (Ecotoxicology)

contaminated traps; control traps; 5 replications

Results

the daily averages of traped beetles: 1.48 (0.28 in control)

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Cosse, Allard A.; Baker, Thomas C.; Journal of Chemical Ecology; vol. 25; nb. 1; (1999); p. 51 - 66, View in Reaxys

Reaxys ID 8400223 View in Reaxys

136/383 Chemical Name: Diethyl ether; Acetic acid; Benzaldehyde; Benzothiazole; Limonene; mixture of Type of Substance: mixture (composition completely given) Composition: Comp. Name: cyclobenzothiazole; benzaldehyde; acetic acid; p-mentha-1,8-diene; diethyl ether Composition: Comp. Conc.: 1.3 weight percent; 6.5 weight percent; 9.8 weight percent; 0.6 weight percent; 81 weight percent Note:

No Structure

Pharmacological Data (3) 1 of 3

Comment (Pharmacological Data)

Bioactivities present

Bouchard; Hsiung; Yaylayan; Journal of Chemical Ecology; vol. 23; nb. 8; (1997); p. 2049 - 2057, View in Reaxys 2 of 3

Effect (Pharmacological Data)

behavioural symptoms

Species or Test-System (Pharmacological Data)

Rattus norvegicus (Berkenhout, rat

Sex

male

Route of Application

inhalation

Concentration (Pharmacological Data)

2 ml

Exposure Period (Pharmacological Data)

30 min

Method (Pharmacological Data)

CD strain; compounds identified in the defensive secretion of an adult female Sipyloidea sipylus (insect); number of visiting holes by rats recorded

Further Details (Pharmacological Data)

5 rats; in glass vials; distilled water and cheese as controls; 3 holes (2.3 cm diameter) with the test mixture, 3 holes with distilled water (10 ml/hole), 3 holes with Swiss cheese (10 g/ hole)

Results

mean visits to holes: 0.40 (cheese: 4.63, water: 4.75)

Bouchard; Hsiung; Yaylayan; Journal of Chemical Ecology; vol. 23; nb. 8; (1997); p. 2049 - 2057, View in Reaxys 3 of 3

Effect (Pharmacological Data)

behavioural symptoms

Species or Test-System (Pharmacological Data)

Rattus norvegicus (Berkenhout, rat

Sex

female

Route of Application

inhalation

Concentration (Pharmacological Data)

2 ml

Exposure Period (Pharmacological Data)

30 min

Method (Pharmacological Data)

CD strain; compounds identified in the defensive secretion of an adult female Sipyloidea sipylus (insect); number of visiting holes by rats recorded

Further Details (Pharmacological Data)

5 rats; in glass vials; distilled water and cheese as controls; 3 holes (2.3 cm diameter) with the test mixture, 3 holes with distilled water (10 ml/hole), 3 holes with Swiss cheese (10 g/ hole)

Results

mean visits to holes: 5.20 (cheese: 8.63, water: 10.25)

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Bouchard; Hsiung; Yaylayan; Journal of Chemical Ecology; vol. 23; nb. 8; (1997); p. 2049 - 2057, View in Reaxys

Reaxys ID 8400640 View in Reaxys

137/383 Chemical Name: cis-3-Hexenyl acetate; benzaldehyde; phenylacetaldehyde; alcohols, 2; phenylacetonitrile; benzyl benzoate; mixture of; ratio 4 : 8 : 14 : 8 : 19 : 11 Type of Substance: mixture (composition partially given) Composition: Comp. Name: phenylacetaldehyde; phenylacetonitrile; benzaldehyde; (Z)-3-hexenyl acetate; benzoic acid benzyl ester; Alcohols, 2; mixture of Note:

No Structure

Ecotoxicology (1) 1 of 1

Effect (Ecotoxicology)

behavioral symtoms

Endpoint of Effect (Ecotoxicology)

attraction

Species or Test-System (Ecotoxicology)

Anomala octiescostata, scarab beetle

Concentration (Ecotoxicology)

500 mg/trap

Method (Ecotoxicology)

field assay; funnel JT trap; May 3-9, 1993; Edosaki Country Club, Ibaraki, Japan

Results

ca. 100 beetles/trap/day

Leal; Ono; Hasegawa; Sawada; Journal of Chemical Ecology; vol. 20; nb. 7; (1994); p. 1697 - 1704, View in Reaxys

Reaxys ID 8400655 View in Reaxys

138/383 Chemical Name: Benzaldehyde; veratrole; anisole; guaiacol; phenol; mixture of; ratio 15 : 6 : 5 : 4 : 4 Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; methoxybenzene; 2-methoxy-phenol; phenol; 1,2-dimethoxy-benzene Note:

No Structure

Substance Label (1) Label References BA+VT+AS+GA +PN

Torto, Baldwyn; Obeng-Ofori, Daniel; Njagi, Peter G. N.; Hassanali, Ahmed; Amiani, Habert; Journal of Chemical Ecology; vol. 20; nb. 7; (1994); p. 1749 - 1762, View in Reaxys

Ecotoxicology (1) 1 of 1

Effect (Ecotoxicology)

behavioral symtoms

Endpoint of Effect (Ecotoxicology)

aggregation

Species or Test-System (Ecotoxicology)

Schistocerca gregaria (Forksal), desert locust

Sex

male and female

Concentration (Ecotoxicology)

25 - 250 LH

Method (Ecotoxicology)

older adults, 18-25 days after molt; young adults, 4-10 days after molt; fifth instar nymphs, 3-5 days after molt; glass olfactometer

Further Details (Ecotoxi- 1 LH - volatiles emitted by one locust for 1 hour cology)

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Results

aggregation index (mean over dose range): young 63, older 65; no effect from fifth instar nymphs

Torto, Baldwyn; Obeng-Ofori, Daniel; Njagi, Peter G. N.; Hassanali, Ahmed; Amiani, Habert; Journal of Chemical Ecology; vol. 20; nb. 7; (1994); p. 1749 - 1762, View in Reaxys

Reaxys ID 8400656 View in Reaxys

139/383 Chemical Name: Benzaldehyde; guaiacol; phenol; mixture of; ratio 15 : 4 : 4 Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; 2-methoxy-phenol; phenol Note:

No Structure

Substance Label (1) Label References BA+GA+PN

Torto, Baldwyn; Obeng-Ofori, Daniel; Njagi, Peter G. N.; Hassanali, Ahmed; Amiani, Habert; Journal of Chemical Ecology; vol. 20; nb. 7; (1994); p. 1749 - 1762, View in Reaxys

Ecotoxicology (1) 1 of 1

Effect (Ecotoxicology)

behavioral symtoms

Endpoint of Effect (Ecotoxicology)

aggregation

Species or Test-System (Ecotoxicology)

Schistocerca gregaria (Forksal), desert locust

Sex

male and female

Concentration (Ecotoxicology)

25 - 250 LH

Method (Ecotoxicology)

older adults, 18-25 days after molt; young adults, 4-10 days after molt; fifth instar nymphs, 3-5 days after molt; glass olfactometer

Further Details (Ecotoxi- 1 LH - volatiles emitted by one locust for 1 hour cology) Results

aggregation index (mean over dose range): young 63, older 63; no effect from fifth instar nymphs

Torto, Baldwyn; Obeng-Ofori, Daniel; Njagi, Peter G. N.; Hassanali, Ahmed; Amiani, Habert; Journal of Chemical Ecology; vol. 20; nb. 7; (1994); p. 1749 - 1762, View in Reaxys

Reaxys ID 8400659 View in Reaxys

140/383 Chemical Name: Phenylacetonitrile; benzaldehyde; guaiacol; phenol; mixture of; ratio 100 : 15 : 4 : 4 Type of Substance: mixture (composition partially given) Composition: Comp. Name: phenylacetonitrile; benzaldehyde; 2-methoxy-phenol; phenol Note:

No Structure

Substance Label (1) Label References PA+BA+GA+PN

Torto, Baldwyn; Obeng-Ofori, Daniel; Njagi, Peter G. N.; Hassanali, Ahmed; Amiani, Habert; Journal of Chemical Ecology; vol. 20; nb. 7; (1994); p. 1749 - 1762, View in Reaxys

Ecotoxicology (1) 1 of 1

Effect (Ecotoxicology)

behavioral symtoms

Endpoint of Effect (Ecotoxicology)

aggregation

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Species or Test-System (Ecotoxicology)

Schistocerca gregaria (Forksal), desert locust

Sex

male and female

Concentration (Ecotoxicology)

25 - 250 LH

Method (Ecotoxicology)

older adults, 18-25 days after molt; young adults, 4-10 days after molt; fifth instar nymphs, 3-5 days after molt; glass olfactometer

Further Details (Ecotoxi- 1 LH - volatiles emitted by one locust for 1 hour cology) Results

aggregation index (mean over dose range): young 69, older 69; no effect from fifth instar nymphs

Torto, Baldwyn; Obeng-Ofori, Daniel; Njagi, Peter G. N.; Hassanali, Ahmed; Amiani, Habert; Journal of Chemical Ecology; vol. 20; nb. 7; (1994); p. 1749 - 1762, View in Reaxys

Reaxys ID 8400662 View in Reaxys

141/383 Chemical Name: Phenylacetonitrile; benzaldehyde; veratrole; anisole; guaiacol; phenol; mixture of; ratio 100 : 15 : 6 : 5 : 4 : 4 Type of Substance: mixture (composition partially given) Composition: Comp. Name: phenylacetonitrile; benzaldehyde; methoxybenzene; 2-methoxy-phenol; phenol; 1,2-dimethoxybenzene Note:

No Structure

Substance Label (1) Label References PA+BA+VT+AS +GA+PN

Torto, Baldwyn; Obeng-Ofori, Daniel; Njagi, Peter G. N.; Hassanali, Ahmed; Amiani, Habert; Journal of Chemical Ecology; vol. 20; nb. 7; (1994); p. 1749 - 1762, View in Reaxys

Ecotoxicology (1) 1 of 1

Effect (Ecotoxicology)

behavioral symtoms

Endpoint of Effect (Ecotoxicology)

aggregation

Species or Test-System (Ecotoxicology)

Schistocerca gregaria (Forksal), desert locust

Sex

male and female

Concentration (Ecotoxicology)

25 - 250 LH

Method (Ecotoxicology)

older adults, 18-25 days after molt; young adults, 4-10 days after molt; fifth instar nymphs, 3-5 days after molt; glass olfactometer

Further Details (Ecotoxi- 1 LH - volatiles emitted by one locust for 1 hour cology) Results

aggregation index (mean over dose range): young 61, older 64; no effect from fifth instar nymphs; no significant difference between males and females

Torto, Baldwyn; Obeng-Ofori, Daniel; Njagi, Peter G. N.; Hassanali, Ahmed; Amiani, Habert; Journal of Chemical Ecology; vol. 20; nb. 7; (1994); p. 1749 - 1762, View in Reaxys

Reaxys ID 8401479 View in Reaxys

142/383 Chemical Name: Aldehydes, 5; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: 4-methyl-benzaldehyde; benzaldehyde; acetaldehyde; propionaldehyde; formaldehyd

No Structure

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Note: Concentration in the Environment (1) 1 of 1

Media (Concentration in the Environment)

air

Location

New Mexico, USA

Contamination Concentration

3.3 - 24.1 ppb

Method, Remarks (Concentration in the Environment)

average; Albuquerque (urban area, near the two major freeways), Socorro, Langmuir; July 11-Aug. 10, 1993; Jan. 4-Feb. 1, 1994; Jan. 11-25, 1995; Sep-Pac C18 cartrige coated with acidified DNPH; HPLC; highest value: Albuquerque, winter 1994

Gaffney, Jeffrey S.; Marley, Nancy A.; Martin, Randal S.; Dixon, Roy W.; Reyes, Luis G.; Popp, Carl J.; Environmental Science and Technology; vol. 31; nb. 11; (1997); p. 3053 - 3061, View in Reaxys

Reaxys ID 8402522 View in Reaxys

143/383 Chemical Name: Benzaldehyde; benzyl alcohol; 6-methyl-1heptanol; 4,6-dimethylheptane-1-ol; 3,4-dimethoxyacetophenone; terpens, 7; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; 1-(3,4-dimethoxyphenyl)ethan-1-one; benzyl alcohol; 6-methyl-1-heptanol; 4,6Dimethylheptane-1-ol; Terpens, 7; mixture of; components of neutral fraction of castoreum Note:

No Structure

Substance Label (1) Label References N

Schulte, Bruce A.; Mueller-Schwarze, Dietland; Tang, Rong; Webster, Francis X.; Journal of Chemical Ecology; vol. 20; nb. 12; (1994); p. 3063 - 3082, View in Reaxys

Pharmacological Data (2) 1 of 2

Comment (Pharmacological Data)

Bioactivities present

Schulte, Bruce A.; Mueller-Schwarze, Dietland; Tang, Rong; Webster, Francis X.; Journal of Chemical Ecology; vol. 20; nb. 12; (1994); p. 3063 - 3082, View in Reaxys 2 of 2

Effect (Pharmacological Data)

pheromone activity

Species or Test-System (Pharmacological Data)

Castor canadensis, North American beaver

Method (Pharmacological Data)

field studies of social odors; activity was determined by comparing responses to sample with the responses to castoreum (max. response control) and to ethanol (min. response control)

Further Details (Pharmacological Data)

field experiments were conducted during May - August, 1991; Allegany State Park, Cattaraugus County, New York State

Results

strength of observed land visit (Str): active; elicitation of observed land visit (Eli): mildly active; completeness of overnight land visit (Com): potentially active; conc. dependence

Schulte, Bruce A.; Mueller-Schwarze, Dietland; Tang, Rong; Webster, Francis X.; Journal of Chemical Ecology; vol. 20; nb. 12; (1994); p. 3063 - 3082, View in Reaxys

Reaxys ID 8476286 View in Reaxys

144/383 Chemical Name: synthetic blend Type of Substance: mixture (composition partially given) Composition: Comp. Name: phenylacetaldehyde; phenylacetonitrile; benzaldehyde; benzyl alcohol; 2-phenyl-ethanol

No Structure

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Note: Ecotoxicology (1) 1 of 1

Effect (Ecotoxicology)

behavioral symtoms

Species or Test-System (Ecotoxicology)

Pieris rapae crucivora, cabbage butterfly

Sex

male and female

Concentration (Ecotoxicology)

25.3 μg

Kind of Dosing (Ecotoxi- title mixture prepared to approximate blend ratios of components found in Brassica rapa cology) extracts; dissolv. in CH2Cl2 Method (Ecotoxicology)

attraction to artificial flower test; adult butterflies; 50-ml Erlenmeyer flask filled with water; title mix. appled to paper towel put in flask; 2 treat. and 2 control flowers placed in exper. area; number of alightings followed by PER during 30 min

Further Details (Ecotoxi- flask covered with green paper; doughnut-shaped yellow filter paper disk held horizont. on cology) top of flask; PER= postalightment behavior; during assay postions of artif. flowers rotated every 10 min Results

title comp. signif. stimulated foraging

Omura, Hisashi; Honda, Keiichi; Hayashi, Nanao; Journal of Chemical Ecology; vol. 25; nb. 8; (1999); p. 1895 1906, View in Reaxys

Reaxys ID 8538881 View in Reaxys

145/383 Chemical Name: aldehydes; alcohols; esters; ketones; nitriles; oximes; aromatic compounds; terpenoids; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; butanone; (Z)-3hexenyl acetate; alpha-Farnesene; (3E,7E)-4,8,12-trimethyl-1,3,7,11-tridecatetraene; aldehydes; alcohols; esters; ketones; nitriles; oximes; aromatic compounds; terpenoids; mixture of Note:

No Structure

Ecotoxicology (1) 1 of 1

Effect (Ecotoxicology)

behavioral symtoms

Species or Test-System (Ecotoxicology)

Phytoseiulus persimilis

Sex

female

Kind of Dosing (Ecotoxi- air with title comp. obtained when leaves of the ornamental crop Gerbera jamesonii are cology) damaged by the spider mite Tetranychus urticae Method (Ecotoxicology)

adult predators placed in olfactometer; starvation for 3 or 24 h before test; air with title comp. was led through one of arms and air from clean leaves through the other arm; attraction of P. persimilis to the air with title comp. observed for <=5 min

Further Details (Ecotoxi- P. persimilis were reared on spider mites on gerbera leaves; compared with attraction of P. cology) persimilis that were reared on spider mites (T. urticae) on Lima bean Results

P. persimilis that were reared on spider mites on gerbera leaves were strongly attracted to the air with title comp.; no effect for P. persimilis that were reared on spider mites on Lima bean; no effect of starvation

Krips; Willems; Gols; Posthumus; Dicke; Journal of Chemical Ecology; vol. 25; nb. 12; (1999); p. 2623 - 2641, View in Reaxys

Reaxys ID 8711935 View in Reaxys

146/383

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Linear Structure Formula: C6H5C(2)HO*BF3 Molecular Formula: BF3*C7H6O Molecular Weight: 174.922 Type of Substance: isocyclic InChI Key: DLSKLEKYCFINLO-FNZLVDGMSA-N Note:

F O

Reaxys ID 8893876 View in Reaxys

147/383

O–

O O S O–

O S O HO

O O

Linear Structure Formula: C28H20O16S4 (4-)*C7H6O*4Na(1+) Molecular Formula: C7H6O*C28H20O16S4*4Na Molecular Weight: 938.804 Type of Substance: isocyclic InChI Key: CUEWGBRUPWSOED-UHFFFAOYSA-J Note:

S O O–

O S O O–

4 Na +

Substance Label (1) Label References 1*12

Baur, Marion; Frank, Markus; Schatz, Juergen; Schildbach, Frank; Tetrahedron; vol. 57; nb. 32; (2001); p. 6985 - 6991, View in Reaxys

Reaxys ID 8897460 View in Reaxys

148/383 Chemical Name: Polymer, tetraporphyrin, M.w. 4054; Monomer(s): 1,2-bis(5-formyl-2-methylthiophen-3-yl)perfluorocyclopentene; benzaldehyde; bis(4-methyl-3-n-hexyl-2-pyrrolyl)methane Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; 4,4'-(hexafluorocyclopent-1-ene-1,2-diyl)bis(5-methylthiophene-2-carbaldehyde); 1-(5-(5,5-dimethyl-1,3-dioxacyclohex-2-yl)-2-methylthiophen-3-yl)-2-(5-formyl-2-methylthiophen-3-yl)perfluorocyclopentene Note:

No Structure

Substance Label (1) Label References 15

Osuka; Fujikane; Shinmori; Kobatake; Irie; Journal of Organic Chemistry; vol. 66; nb. 11; (2001); p. 3913 3923, View in Reaxys

Reaxys ID 8897461 View in Reaxys

149/383 Chemical Name: Polymer, pentaporphyrin, M.w. 5121; Monomer(s): 1,2-bis(5-formyl-2-methylthiophen-3-yl)perfluorocyclopentene; benzaldehyde; bis(4-methyl-3-n-hexyl-2-pyrrolyl)methane Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; 4,4'-(hexafluorocyclopent-1-ene-1,2-diyl)bis(5-methylthiophene-2-carbaldehyde); 1-(5-(5,5-dimethyl-1,3-dioxacyclohex-2-yl)-2-methylthiophen-3-yl)-2-(5-formyl-2-methylthiophen-3-yl)perfluorocyclopentene Note:

No Structure

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Substance Label (1) Label References 15

Osuka; Fujikane; Shinmori; Kobatake; Irie; Journal of Organic Chemistry; vol. 66; nb. 11; (2001); p. 3913 3923, View in Reaxys

Reaxys ID 8898850 View in Reaxys

150/383 Chemical Name: synthetic nonhost angiosperm bark volatiles, 20; mixture of; equal-ratio blend Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; 2-methoxy-phenol; benzyl alcohol; Decanaldehyde; Delta3-Carene; synthetic nonhost angiosperm bark volatiles; mixture of Note:

No Structure

Ecotoxicology (1) 1 of 1

Effect (Ecotoxicology)

repellent

Species or Test-System (Ecotoxicology)

Dendroctonus pseudotsugae, Douglas-fir beetle

Sex

male and female

Method (Ecotoxicology)

field experiments (n=12) conducted near Lytton, Canada; among Douglas fir and ponderosa pine trees; 12-unit multiple funnel traps; title subst. used with DFB lure; by GC-EAD analysed

Further Details (Ecotoxi- testing title substances for ability to disrupt response of Douglas-fir beetles (DFB) to atcology) tractants: frontalin, ethanol and 1-methylcyclohex-2-en-1-ol (DFB lure); EAD: electroantennographic detection; controls: traps with DFB lure and unbaited traps Results

title substances weakly reduce attraction of DFB to attractant bait (diagram)

Huber, Dezene P. W.; Borden, John H.; Journal of Chemical Ecology; vol. 27; nb. 2; (2001); p. 217 - 233, View in Reaxys

Reaxys ID 8898853 View in Reaxys

151/383 Chemical Name: synthetic nonhost angiosperm bark volatiles, 6; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; 2-methoxy-phenol; benzyl alcohol; pelargonaldehyde; 2-methyl-benzyl alcohol; conophthorin Note:

No Structure

Substance Label (1) Label References >=3

Huber, Dezene P. W.; Borden, John H.; Journal of Chemical Ecology; vol. 27; nb. 2; (2001); p. 217 - 233, View in Reaxys

Ecotoxicology (1) 1 of 1

Effect (Ecotoxicology)

repellent

Species or Test-System (Ecotoxicology)

Dendroctonus pseudotsugae, Douglas-fir beetle

Sex

male and female

Method (Ecotoxicology)

field experiments (n=15) conducted near Lytton, Canada; among Douglas fir and ponderosa pine trees; 12-unit multiple funnel traps; title subst. used with DFB lure and with/without diff. mixtures of volatiles; by GC-EAD analysed

Further Details (Ecotoxi- testing title subst. for ability to disrupt response of Douglas-fir beetles (DFB) to attractants: cology) frontalin, ethanol and 1-methylcyclohex-2-en-1-ol (DFB lure); EAD: electroantennographic detection; controls: traps with DFB lure and unbaited traps

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Results

title substances reduce attraction of DFB to attractant bait without and with further nonhost volatiles (up to 9.0 percent of control in males and 11.2 percent in females) (diagram)

Huber, Dezene P. W.; Borden, John H.; Journal of Chemical Ecology; vol. 27; nb. 2; (2001); p. 217 - 233, View in Reaxys

Reaxys ID 8898855 View in Reaxys

152/383 Chemical Name: synthetic nonhost angiosperm bark volatile aldehydes, 5; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; hexanal; pelargonaldehyde; 3-propylacrolein; 2-methyl-benzyl alcohol Note:

No Structure

Ecotoxicology (1) 1 of 1

Effect (Ecotoxicology)

repellent

Species or Test-System (Ecotoxicology)

Dendroctonus pseudotsugae, Douglas-fir beetle

Sex

male and female

Method (Ecotoxicology)

title substances reduce attraction of DFB of both sexes to attractant bait without and with further nonhost volatiles (up to 7.4 percent of control for males and 4.1 percent for females) (diagram)

Huber, Dezene P. W.; Borden, John H.; Journal of Chemical Ecology; vol. 27; nb. 2; (2001); p. 217 - 233, View in Reaxys

Reaxys ID 8898859 View in Reaxys

153/383 Chemical Name: benzaldehyde; salicylaldehyde; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; 2-methyl-benzyl alcohol Note:

No Structure

Ecotoxicology (1) 1 of 1

Effect (Ecotoxicology)

repellent

Species or Test-System (Ecotoxicology)

Dendroctonus pseudotsugae, Douglas-fir beetle

Sex

male and female

Method (Ecotoxicology)

field experiments conducted near Lytton, Canada; among Douglas fir and ponderosa pine trees; 12-unit multiple funnel traps; title subst. used with DFB lure and with/without conophthorin and/or mixture of aliphatic aldehydes; by GC-EAD analysed

title substances are inactive without further nonhost volatiles, but reduce attraction of DFB to attractant baits with them (diagram)

Huber, Dezene P. W.; Borden, John H.; Journal of Chemical Ecology; vol. 27; nb. 2; (2001); p. 217 - 233, View in Reaxys

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Reaxys ID 8973480 View in Reaxys

154/383 Chemical Name: synthetic headspace volatiles from Tagetes erecta flowers; 7; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: phenylacetaldehyde; benzaldehyde; (R)-(-)-piperitone; (S)-(-)-limonene; (E)-myroxide; synthetic headspace volatiles from Tagetes erecta flowers; mixture of Note:

No Structure

Ecotoxicology (1) 1 of 1

Effect (Ecotoxicology)

behavioral symtoms

Species or Test-System (Ecotoxicology)

Helicoverpa armigera Huebner, cotton bollworm

Sex

female

Method (Ecotoxicology)

wind-tunnel bioassay; 25 deg C, 50 percent RH; title substances in CH2Cl2 applied to filter paper; test moths released into odor plume; number of upwind approaches and furthest distance flown upwind analyzed

Further Details (Ecotoxi- behavioral responses of female H. armigera to electrophysiologically active compounds cology) from headspace of Tagetes erecta flowers studied; control: CH2Cl2; natural floral extract Results

number of upwind approaches and mean furthest distance flown upwind of female H. armigera signif. increased compared to solvent control; no difference with natural floral collection (diagram)

Bruce, Toby J.; Cork, Alan; Journal of Chemical Ecology; vol. 27; nb. 6; (2001); p. 1119 - 1131, View in Reaxys

Reaxys ID 8973481 View in Reaxys

155/383 Chemical Name: synthetic headspace volatiles from Tagetes erecta flowers; 6; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: phenylacetaldehyde; benzaldehyde; 3,7-Dimethyl-1.6-octadien-3-ol; (Z)-β-ocimene; (R)-(-)-piperitone; (S)-(-)-limonene Note:

No Structure

Ecotoxicology (1) 1 of 1

Effect (Ecotoxicology)

behavioral symtoms

Species or Test-System (Ecotoxicology)

Helicoverpa armigera Huebner, cotton bollworm

Sex

female

Method (Ecotoxicology)

number of upwind approaches and mean furthest distance flown upwind of female H. armigera signif. increased compared to solvent control; no difference with natural floral collection (diagram)

Bruce, Toby J.; Cork, Alan; Journal of Chemical Ecology; vol. 27; nb. 6; (2001); p. 1119 - 1131, View in Reaxys

Reaxys ID 8973482 View in Reaxys

156/383 Chemical Name: synthetic headspace volatiles from Tagetes erecta flowers; 8; mixture of Type of Substance: mixture (composition partially given)

No Structure

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2016-04-09 17:37:50

Composition: Comp. Name: phenylacetaldehyde; benzaldehyde; (R)-(-)-piperitone; (S)-(-)-limonene; (Z)-myroxide; synthetic headspace volatiles from Tagetes erecta flowers; mixture of Note: Ecotoxicology (1) 1 of 1

Effect (Ecotoxicology)

behavioral symtoms

Species or Test-System (Ecotoxicology)

Helicoverpa armigera Huebner, cotton bollworm

Sex

female

Method (Ecotoxicology)

number of upwind approaches of female H. armigera is not different from solvent control

Bruce, Toby J.; Cork, Alan; Journal of Chemical Ecology; vol. 27; nb. 6; (2001); p. 1119 - 1131, View in Reaxys

Reaxys ID 8973726 View in Reaxys

157/383 Linear Structure Formula: C7H5O Molecular Formula: C7H5O Molecular Weight: 105.116 Type of Substance: isocyclic InChI Key: CMMSYGXHIAUYLD-UHFFFAOYSA-N Note:

O C

Reaxys ID 9042047 View in Reaxys

158/383 Chemical Name: volatiles compound from mechanical damaged Salix dasyclados Wimm. leaves, willow, sorbtion, 8; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; cis-3-hexene-1-ol; (3E)-hexenal; trans-2-hexenyl acetate; (Z)-3-hexenyl acetate; volatiles compound from mechanical damaged Salix dasyclados Wimm. leaves, willow, sorbtion; mixture of Note:

No Structure

Substance Label (1) Label References S. dasyclados Wimm.

Peacock; Lewis; Powers; Journal of Chemical Ecology; vol. 27; nb. 10; (2001); p. 1943 - 1951, View in Reaxys

Ecotoxicology (3) 1 of 3

Effect (Ecotoxicology)

behavioral symtoms

Species or Test-System (Ecotoxicology)

Phatora vitellinae (L.) (Coleoptera: Chrysomelidae)

Method (Ecotoxicology)

brassy willow beetle feeding preferences; beetles were collected the previous day from planting of Salix viminalis Bowles Hybrid and not fed for 7 h before experiment; beetles were put in center of Petri dish with leaf discs at 15 deg C for 18 h

Further Details (Ecotoxi- leaf disks were cut from 2-month-old potted willow with title subst. and from 9 willow varicology) eties; after 18 h in dish with disks from 10 willow varieties, beetles were removed; remained leaf disks were cleaned and measured; 6 replications

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Results

beetles preferred S. burjatica Germany and S. purpurea 012 leaves; no correlation between the amount of leaf area remaining and concentration any of leaf volatile compounds (tables)

Peacock; Lewis; Powers; Journal of Chemical Ecology; vol. 27; nb. 10; (2001); p. 1943 - 1951, View in Reaxys 2 of 3

Effect (Ecotoxicology)

behavioral symtoms

Species or Test-System (Ecotoxicology)

Phatora vulgatissima (L.) (Coleoptera: Chrysomelidae)

Method (Ecotoxicology)

blue willow beetle feeding preferences; beetles were collected the previous day from planting of Salix viminalis Bowles Hybrid and not fed for 7 h before experiment; beetles were put in center of Petri dish with leaf discs at 15 deg C for 18 h

beetles preferred leaves with title subst.; negative correlation between the amount of leaf area remaining and absolute concentration of cis-3-hexenyl acetate or ratio of cis-3-hexenyl acetate to cis-3-hexen-1-ol in leaf volatile compounds (tables)

Peacock; Lewis; Powers; Journal of Chemical Ecology; vol. 27; nb. 10; (2001); p. 1943 - 1951, View in Reaxys 3 of 3

Effect (Ecotoxicology)

behavioral symtoms

Species or Test-System (Ecotoxicology)

Galerucella lineola (L.) (Coleoptera: Chrysomelidae)

Method (Ecotoxicology)

brown willow beetle feeding preferences; beetles were collected the previous day from planting of Salix viminalis Bowles Hybrid and not fed for 7 h before experiment; beetles were put in center of Petri dish with leaf discs at 15 deg C for 18 h

Peacock; Lewis; Powers; Journal of Chemical Ecology; vol. 27; nb. 10; (2001); p. 1943 - 1951, View in Reaxys

Reaxys ID 9042057 View in Reaxys

159/383 Chemical Name: volatiles compound from mechanical damaged Salix purpurea 012 leaves, willow, sorbtion; mixture of Type of Substance: mixture (composition completely given) Composition: Comp. Name: benzaldehyde; 3-propylacrolein; cis-3-hexene-1-ol; (3E)-hexenal; (Z)-3-hexenyl acetate Composition: Comp. Conc.: 0.88 weight percent; 10.02 weight percent; 52.20 weight percent; 16.34 weight percent; 20.56 weight percent Note:

No Structure

Substance Label (1) Label References S. purpurea 012

Peacock; Lewis; Powers; Journal of Chemical Ecology; vol. 27; nb. 10; (2001); p. 1943 - 1951, View in Reaxys

Ecotoxicology (3) 1 of 3

Effect (Ecotoxicology)

behavioral symtoms

Species or Test-System (Ecotoxicology)

Phatora vitellinae (L.) (Coleoptera: Chrysomelidae)

Method (Ecotoxicology)

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beetles preferred leaves with title subst. and S. burjatica Germany leaves; no correlation between the amount of leaf area remaining and concentration any of leaf volatile compounds (tables)

Peacock; Lewis; Powers; Journal of Chemical Ecology; vol. 27; nb. 10; (2001); p. 1943 - 1951, View in Reaxys 2 of 3

Effect (Ecotoxicology)

behavioral symtoms

Species or Test-System (Ecotoxicology)

Galerucella lineola (L.) (Coleoptera: Chrysomelidae)

Method (Ecotoxicology)

beetles preferred S. dasyclados Wimm. leaves; negative correlation between the amount of leaf area remaining and absolute concentration of cis-3-hexenyl acetate or ratio of cis-3-hexenyl acetate to cis-3-hexen-1-ol in leaf volatile compounds (tables)

Peacock; Lewis; Powers; Journal of Chemical Ecology; vol. 27; nb. 10; (2001); p. 1943 - 1951, View in Reaxys 3 of 3

Effect (Ecotoxicology)

behavioral symtoms

Species or Test-System (Ecotoxicology)

Phatora vulgatissima (L.) (Coleoptera: Chrysomelidae)

Method (Ecotoxicology)

Peacock; Lewis; Powers; Journal of Chemical Ecology; vol. 27; nb. 10; (2001); p. 1943 - 1951, View in Reaxys

Reaxys ID 9042058 View in Reaxys

160/383 Chemical Name: volatiles compound from mechanical damaged Salix triandra Black Maul leaves, willow, sorbtion; mixture of Type of Substance: mixture (composition completely given) Composition: Comp. Name: benzaldehyde; 3-propylacrolein; cis-3-hexene-1-ol; (3E)-hexenal; (Z)-3-hexenyl acetate; a hexenyl butyrate Composition: Comp. Conc.: 1.68 weight percent; 7.98 weight percent; 55.04 weight percent; 14.99 weight percent; 14.99 weight percent; 5.32 weight percent Note:

No Structure

Substance Label (1) Label References S. triandra Black Maul

Peacock; Lewis; Powers; Journal of Chemical Ecology; vol. 27; nb. 10; (2001); p. 1943 - 1951, View in Reaxys

Ecotoxicology (3) 1 of 3

Effect (Ecotoxicology)

behavioral symtoms

116/286

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Species or Test-System (Ecotoxicology)

Phatora vitellinae (L.) (Coleoptera: Chrysomelidae)

Method (Ecotoxicology)

beetles preferred S. burjatica Germany and S. purpurea 012 leaves; no correlation between the amount of leaf area remaining and concentration any of leaf volatile compounds (tables)

Peacock; Lewis; Powers; Journal of Chemical Ecology; vol. 27; nb. 10; (2001); p. 1943 - 1951, View in Reaxys 2 of 3

Effect (Ecotoxicology)

behavioral symtoms

Species or Test-System (Ecotoxicology)

Galerucella lineola (L.) (Coleoptera: Chrysomelidae)

Method (Ecotoxicology)

Peacock; Lewis; Powers; Journal of Chemical Ecology; vol. 27; nb. 10; (2001); p. 1943 - 1951, View in Reaxys 3 of 3

Effect (Ecotoxicology)

behavioral symtoms

Species or Test-System (Ecotoxicology)

Phatora vulgatissima (L.) (Coleoptera: Chrysomelidae)

Method (Ecotoxicology)

Peacock; Lewis; Powers; Journal of Chemical Ecology; vol. 27; nb. 10; (2001); p. 1943 - 1951, View in Reaxys

Reaxys ID 9042062 View in Reaxys

161/383 Chemical Name: volatiles compound from mechanical damaged Salix eriocephala leaves, willow, sorbtion, 7; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; 3-propylacrolein; cis-3-hexene-1-ol; (3E)-hexenal; (E)-Hex-1-en-1-yl valerate; volatiles compound from mechanical damaged Salix eriocephala leaves, willow, sorbtion; mixture of Note:

No Structure

Substance Label (1) Label References S. eriocephala

Peacock; Lewis; Powers; Journal of Chemical Ecology; vol. 27; nb. 10; (2001); p. 1943 - 1951, View in Reaxys

Ecotoxicology (3)

117/286

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1 of 3

Effect (Ecotoxicology)

behavioral symtoms

Species or Test-System (Ecotoxicology)

Galerucella lineola (L.) (Coleoptera: Chrysomelidae)

Method (Ecotoxicology)

Peacock; Lewis; Powers; Journal of Chemical Ecology; vol. 27; nb. 10; (2001); p. 1943 - 1951, View in Reaxys 2 of 3

Effect (Ecotoxicology)

behavioral symtoms

Species or Test-System (Ecotoxicology)

Phatora vulgatissima (L.) (Coleoptera: Chrysomelidae)

Method (Ecotoxicology)

Peacock; Lewis; Powers; Journal of Chemical Ecology; vol. 27; nb. 10; (2001); p. 1943 - 1951, View in Reaxys 3 of 3

Effect (Ecotoxicology)

behavioral symtoms

Species or Test-System (Ecotoxicology)

Phatora vitellinae (L.) (Coleoptera: Chrysomelidae)

Method (Ecotoxicology)

beetles preferred S. burjatica Germany and S. purpurea 012 leaves; no correlation between the amount of leaf area remaining and concentration any of leaf volatile compounds (tables)

Peacock; Lewis; Powers; Journal of Chemical Ecology; vol. 27; nb. 10; (2001); p. 1943 - 1951, View in Reaxys

Reaxys ID 9042227 View in Reaxys

162/383 Chemical Name: volatile blend emitted by leaves of brussels sprouts, systemically induced caterpillars and undamaged, 13; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; pelargonaldehyde; Decanaldehyde; 4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hex-2-ene; (+)-α-pinene; volatile blend emitted by leaves of brussels sprouts, systemically induced caterpillars and undamaged; mixture of Note:

No Structure

Substance Label (1) Label References

118/286

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sys*und

Mattiacci, Letizia; Rocca, Bettina Ambuehl; Scascighini, Nadia; D'alessandro, Marco; Hern, Alan; Dorn, Silvia; Journal of Chemical Ecology; vol. 27; nb. 11; (2001); p. 2233 - 2252, View in Reaxys

Ecotoxicology (1) 1 of 1

Effect (Ecotoxicology)

pheromone activity

Species or Test-System (Ecotoxicology)

Cotesia glomerata, parasitoid

Sex

female

Method (Ecotoxicology)

4-5-day-old parasitoids; access to water and honey; wind tunnel tests; speed 26-30 cm/ sec; 22 deg C; 50 relative humidity; light intensity of 750-950 lux at the release and 750-1000 lux at the landing points

Further Details (Ecotoxi- Brassica oleracea infested on the 2 lowest leaf by of P. brassicae caterpillars; tests: infescology) ted except the leaves, 3 days after termination feeding Results

response to Brussels sprouts leaves (diagram)

Mattiacci, Letizia; Rocca, Bettina Ambuehl; Scascighini, Nadia; D'alessandro, Marco; Hern, Alan; Dorn, Silvia; Journal of Chemical Ecology; vol. 27; nb. 11; (2001); p. 2233 - 2252, View in Reaxys

Reaxys ID 9472120 View in Reaxys

163/383 Linear Structure Formula: C144H136O24*C7H6O Molecular Formula: C7H6O*C144H136O24 Molecular Weight: 2356.77 Type of Substance: heterocyclic InChI Key: MZFSWGKSWKCWOY-SLCUMQKOSA-N Note:

O O

Substance Label (1) Label References 4<*>1

Warmuth, Ralf; Maverick, Emily F.; Knobler, Carolyn B.; Cram, Donald J.; Journal of Organic Chemistry; vol. 68; nb. 6; (2003); p. 2077 - 2088, View in Reaxys

NMR Spectroscopy (3) 1 of 3

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy) Temperature (NMR Spectroscopy) [°C]

Frequency (NMR Spectroscopy) [MHz]

360

Warmuth, Ralf; Maverick, Emily F.; Knobler, Carolyn B.; Cram, Donald J.; Journal of Organic Chemistry; vol. 68; nb. 6; (2003); p. 2077 - 2088, View in Reaxys

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2 of 3

Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CD2Cl2; CDCl3 scopy) Temperature (NMR Spectroscopy) [°C]

-102.65 - 19.85

Frequency (NMR Spectroscopy) [MHz]

400

Warmuth, Ralf; Maverick, Emily F.; Knobler, Carolyn B.; Cram, Donald J.; Journal of Organic Chemistry; vol. 68; nb. 6; (2003); p. 2077 - 2088, View in Reaxys 3 of 3

Description (NMR Spec- Dynamic NMR troscopy) Nucleus (NMR Spectroscopy)

Warmuth, Ralf; Maverick, Emily F.; Knobler, Carolyn B.; Cram, Donald J.; Journal of Organic Chemistry; vol. 68; nb. 6; (2003); p. 2077 - 2088, View in Reaxys Mass Spectrometry (1) Description (Mass References Spectrometry) fast atom bombardment (FAB); spectrum

Warmuth, Ralf; Maverick, Emily F.; Knobler, Carolyn B.; Cram, Donald J.; Journal of Organic Chemistry; vol. 68; nb. 6; (2003); p. 2077 - 2088, View in Reaxys

Reaxys ID 9472171 View in Reaxys O

164/383 Linear Structure Formula: C144H136O24*C7H6O*2C6H5NO2 Molecular Formula: 2C6H5NO2*C7H6O*C144H136O24 Molecular Weight: 2603 Type of Substance: heterocyclic InChI Key: JQPUUARSKRQYLD-JQSVOKPYSA-N Note:

O N

O O

Substance Label (1) Label References 4<*>1*2C6H5NO 2

Warmuth, Ralf; Maverick, Emily F.; Knobler, Carolyn B.; Cram, Donald J.; Journal of Organic Chemistry; vol. 68; nb. 6; (2003); p. 2077 - 2088, View in Reaxys

Density (1) 1 of 1

Density [g·cm-3]

1.27

Measurement Temperature [°C]

24.85

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Type (Density)

crystallographic

Warmuth, Ralf; Maverick, Emily F.; Knobler, Carolyn B.; Cram, Donald J.; Journal of Organic Chemistry; vol. 68; nb. 6; (2003); p. 2077 - 2088, View in Reaxys Crystal Phase (1) Description (Crys- Temperature tal Phase) (Crystal Phase) [°C]

References

Crystal structure determination

Warmuth, Ralf; Maverick, Emily F.; Knobler, Carolyn B.; Cram, Donald J.; Journal of Organic Chemistry; vol. 68; nb. 6; (2003); p. 2077 - 2088, View in Reaxys

Crystal System (1) Crystal System References monoclinic

Warmuth, Ralf; Maverick, Emily F.; Knobler, Carolyn B.; Cram, Donald J.; Journal of Organic Chemistry; vol. 68; nb. 6; (2003); p. 2077 - 2088, View in Reaxys

Interatomic Distances and Angles (1) Description Comment (Intera- References tomic Distances and Angles) Interatomic distances and angles Space Group (1) Space Group 14

Method of determination: Single crystal X-ray diffraction

Warmuth, Ralf; Maverick, Emily F.; Knobler, Carolyn B.; Cram, Donald J.; Journal of Organic Chemistry; vol. 68; nb. 6; (2003); p. 2077 - 2088, View in Reaxys

References Warmuth, Ralf; Maverick, Emily F.; Knobler, Carolyn B.; Cram, Donald J.; Journal of Organic Chemistry; vol. 68; nb. 6; (2003); p. 2077 - 2088, View in Reaxys

Reaxys ID 9473903 View in Reaxys

165/383 Chemical Name: linear polymer, DF 0.25; monomer(s): styrene; 4-chloromethylstyrene; benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; styrene; 1-(Chloromethyl)-4-vinylbenzene Note:

No Structure

Substance Label (1) Label References 8

Yus, Miguel; Gomez, Cecilia; Candela, Pablo; Tetrahedron; vol. 59; nb. 11; (2003); p. 1909 - 1916, View in Reaxys

NMR Spectroscopy (2) 1 of 2

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy) Yus, Miguel; Gomez, Cecilia; Candela, Pablo; Tetrahedron; vol. 59; nb. 11; (2003); p. 1909 - 1916, View in Reaxys 2 of 2

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- CDCl3 scopy) Yus, Miguel; Gomez, Cecilia; Candela, Pablo; Tetrahedron; vol. 59; nb. 11; (2003); p. 1909 - 1916, View in Reaxys

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IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

KBr

Yus, Miguel; Gomez, Cecilia; Candela, Pablo; Tetrahedron; vol. 59; nb. 11; (2003); p. 1909 - 1916, View in Reaxys Mass Spectrometry (1) Description (Mass References Spectrometry) spectrum; electron impact (EI)

Yus, Miguel; Gomez, Cecilia; Candela, Pablo; Tetrahedron; vol. 59; nb. 11; (2003); p. 1909 - 1916, View in Reaxys

Reaxys ID 9476061 View in Reaxys

166/383 Chemical Name: α-benzylideneamino-ω-hydroxyl-poly(ethylene glycol), Mr=2100; monomer(s): ethylene oxide; benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: oxirane; benzaldehyde Note:

No Structure

Substance Label (1) Label References 1 (2100)

Jia, Zhongfan; Zhang, Haitao; Huang, Junlian; Bioorganic and Medicinal Chemistry Letters; vol. 13; nb. 15; (2003); p. 2531 - 2534, View in Reaxys

Reaxys ID 9476062 View in Reaxys

167/383 Chemical Name: α-benzylideneamino-ω-hydroxyl-poly(ethylene glycol), Mr=4400; monomer(s): ethylene oxide; benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: oxirane; benzaldehyde Note:

No Structure

Substance Label (1) Label References 1 (4400)

Jia, Zhongfan; Zhang, Haitao; Huang, Junlian; Bioorganic and Medicinal Chemistry Letters; vol. 13; nb. 15; (2003); p. 2531 - 2534, View in Reaxys

Reaxys ID 9476063 View in Reaxys

168/383 Chemical Name: α-benzylideneamino-ω-hydroxyl-poly(ethylene glycol), Mr=7200; monomer(s): ethylene oxide; benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: oxirane; benzaldehyde Note:

No Structure

Substance Label (1) Label References 1 (7200)

Jia, Zhongfan; Zhang, Haitao; Huang, Junlian; Bioorganic and Medicinal Chemistry Letters; vol. 13; nb. 15; (2003); p. 2531 - 2534, View in Reaxys

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Reaxys ID 9476064 View in Reaxys

169/383 Chemical Name: α-benzylideneamino-ω-{4-[p-[bis(2-chloroethyl)amino]phenyl]butyrate}-poly(ethylene glycol), Mr = 2100; monomer(s): ethylene oxide; benzaldehyde; chlorambucil Type of Substance: polymer (monomers given) Composition: Comp. Name: oxirane; benzaldehyde; 4-[4[bis(2-chloroethyl)amino]phenyl]butyric acid Note:

No Structure

Substance Label (1) Label References 3 (2100)

Jia, Zhongfan; Zhang, Haitao; Huang, Junlian; Bioorganic and Medicinal Chemistry Letters; vol. 13; nb. 15; (2003); p. 2531 - 2534, View in Reaxys

Reaxys ID 9476065 View in Reaxys

170/383 Chemical Name: α-benzylideneamino-ω-{4-[p-[bis(2-chloroethyl)amino]phenyl]butyrate}-poly(ethylene glycol), Mr = 4400; monomer(s): ethylene oxide; benzaldehyde; chlorambucil Type of Substance: polymer (monomers given) Composition: Comp. Name: oxirane; benzaldehyde; 4-[4[bis(2-chloroethyl)amino]phenyl]butyric acid Note:

No Structure

Substance Label (1) Label References 3 (4400)

Jia, Zhongfan; Zhang, Haitao; Huang, Junlian; Bioorganic and Medicinal Chemistry Letters; vol. 13; nb. 15; (2003); p. 2531 - 2534, View in Reaxys

Reaxys ID 9476066 View in Reaxys

171/383 Chemical Name: α-benzylideneamino-ω-{4-[p-[bis(2-chloroethyl)amino]phenyl]butyrate}-poly(ethylene glycol), Mr = 7200; monomer(s): ethylene oxide; benzaldehyde; chlorambucil Type of Substance: polymer (monomers given) Composition: Comp. Name: oxirane; benzaldehyde; 4-[4[bis(2-chloroethyl)amino]phenyl]butyric acid Note:

No Structure

Substance Label (1) Label References 3 (7200)

Jia, Zhongfan; Zhang, Haitao; Huang, Junlian; Bioorganic and Medicinal Chemistry Letters; vol. 13; nb. 15; (2003); p. 2531 - 2534, View in Reaxys

Reaxys ID 9538129 View in Reaxys

172/383

F O

F B F

F F

Linear Structure Formula: C18H5BF10*C7H6O Molecular Formula: C7H6O*C18H5BF10 Molecular Weight: 528.157 Type of Substance: isocyclic InChI Key: QAWQHKWWQVGQDM-UHFFFAOYSA-N Note:

F F

Substance Label (1) Label References

123/286

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BPh(C6F5)2*PhC Morrison, Darryl J.; Piers, Warren E.; Organic Letters; vol. 5; nb. 16; (2003); p. 2857 - 2860, HO View in Reaxys NMR Spectroscopy (4) 1 of 4

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CD2Cl2 scopy) Comment (NMR Spectroscopy)

ambient temperature

Morrison, Darryl J.; Piers, Warren E.; Organic Letters; vol. 5; nb. 16; (2003); p. 2857 - 2860, View in Reaxys 2 of 4

Nucleus (NMR Spectroscopy)

Coupling Nuclei

Solvents (NMR Spectro- CD2Cl2 scopy) Comment (NMR Spectroscopy)

ambient temperature

Morrison, Darryl J.; Piers, Warren E.; Organic Letters; vol. 5; nb. 16; (2003); p. 2857 - 2860, View in Reaxys 3 of 4

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

19F

Solvents (NMR Spectro- CD2Cl2 scopy) Frequency (NMR Spectroscopy) [MHz]

282

Comment (NMR Spectroscopy)

ambient temperature

Morrison, Darryl J.; Piers, Warren E.; Organic Letters; vol. 5; nb. 16; (2003); p. 2857 - 2860, View in Reaxys 4 of 4

Nucleus (NMR Spectroscopy)

19F

Coupling Nuclei

19F

Solvents (NMR Spectro- CD2Cl2 scopy) Frequency (NMR Spectroscopy) [MHz]

282

Comment (NMR Spectroscopy)

ambient temperature

Morrison, Darryl J.; Piers, Warren E.; Organic Letters; vol. 5; nb. 16; (2003); p. 2857 - 2860, View in Reaxys

Reaxys ID 9540741 View in Reaxys

173/383

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F F

Linear Structure Formula: C18BF15*C7H6O Molecular Formula: C7H6O*C18BF15 Molecular Weight: 618.109 Type of Substance: isocyclic InChI Key: FWPFZESZTSZQNU-UHFFFAOYSA-N Note:

F F

B F F

F F

Substance Label (1) Label References B(C6F5)3*PhCH O

Morrison, Darryl J.; Piers, Warren E.; Organic Letters; vol. 5; nb. 16; (2003); p. 2857 - 2860, View in Reaxys

NMR Spectroscopy (4) 1 of 4

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CD2Cl2 scopy) Comment (NMR Spectroscopy)

ambient temperature

Morrison, Darryl J.; Piers, Warren E.; Organic Letters; vol. 5; nb. 16; (2003); p. 2857 - 2860, View in Reaxys 2 of 4

Nucleus (NMR Spectroscopy)

Coupling Nuclei

Solvents (NMR Spectro- CD2Cl2 scopy) Comment (NMR Spectroscopy)

ambient temperature

Morrison, Darryl J.; Piers, Warren E.; Organic Letters; vol. 5; nb. 16; (2003); p. 2857 - 2860, View in Reaxys 3 of 4

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

19F

Solvents (NMR Spectro- CD2Cl2 scopy) Frequency (NMR Spectroscopy) [MHz]

282

Comment (NMR Spectroscopy)

ambient temperature

Morrison, Darryl J.; Piers, Warren E.; Organic Letters; vol. 5; nb. 16; (2003); p. 2857 - 2860, View in Reaxys 4 of 4

Nucleus (NMR Spectroscopy)

19F

Coupling Nuclei

19F

Solvents (NMR Spectro- CD2Cl2 scopy) Frequency (NMR Spectroscopy) [MHz]

282

Comment (NMR Spectroscopy)

ambient temperature

Morrison, Darryl J.; Piers, Warren E.; Organic Letters; vol. 5; nb. 16; (2003); p. 2857 - 2860, View in Reaxys

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Reaxys ID 9547920 View in Reaxys

174/383 Chemical Name: polymer, Mn 6900 Da, Mw/Mn 1.20, erythro/ threo units ratio 23:77; monomer(s): ethylphenylketene; benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; 2-phenyl-but-1en-1-one Note:

No Structure

Reaxys ID 9547921 View in Reaxys

175/383 Chemical Name: polymer, Mn 4100 Da, Mw/Mn 1.22, erythro/ threo units ratio 12:88; monomer(s): ethylphenylketene; benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; 2-phenyl-but-1en-1-one Note:

No Structure

Reaxys ID 9547922 View in Reaxys

176/383 Chemical Name: polymer, Mn 6400 Da, Mw/Mn 1.99, erythro/ threo units ratio 28:72; monomer(s): ethylphenylketene; benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; 2-phenyl-but-1en-1-one Note:

No Structure

Reaxys ID 9547923 View in Reaxys

177/383 Chemical Name: polymer, Mn 8000 Da, Mw/Mn 1.84, erythro/ threo units ratio 31:69; monomer(s): ethylphenylketene; benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; 2-phenyl-but-1en-1-one Note:

No Structure

Reaxys ID 9547924 View in Reaxys

178/383 Chemical Name: polymer, Mn 3900 Da, Mw/Mn 1.85, erythro/ threo units ratio 16:84; monomer(s): ethylphenylketene; benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; 2-phenyl-but-1en-1-one Note:

No Structure

Density (1) 1 of 1

Density [g·cm-3]

1.074

Measurement Temperature [°C]

23.5

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Type (Density)

crystallographic

Nagai, Daisuke; Sudo, Atsushi; Endo, Takeshi; Macromolecules; vol. 36; nb. 9; (2003); p. 3061 - 3065, View in Reaxys IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

NaCl

Nagai, Daisuke; Sudo, Atsushi; Endo, Takeshi; Macromolecules; vol. 36; nb. 9; (2003); p. 3061 - 3065, View in Reaxys

Reaxys ID 9547925 View in Reaxys

179/383 Chemical Name: polymer, Mn 6400 Da, Mw/Mn 3.81, erythro/ threo units ratio 29:71; monomer(s): ethylphenylketene; benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; 2-phenyl-but-1en-1-one Note:

No Structure

Reaxys ID 9547926 View in Reaxys

180/383 Chemical Name: polymer; monomer(s): ethylphenylketene; benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; 2-phenyl-but-1en-1-one Note:

No Structure

NMR Spectroscopy (1) 1 of 1

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

300

Nagai, Daisuke; Sudo, Atsushi; Endo, Takeshi; Macromolecules; vol. 36; nb. 9; (2003); p. 3061 - 3065, View in Reaxys

Reaxys ID 9547927 View in Reaxys

181/383 Chemical Name: polymer, erythro/threo units ratio 61:39; monomer(s): ethylphenylketene; benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; 2-phenyl-but-1en-1-one Note:

No Structure

Density (1) 1 of 1

Density [g·cm-3]

1.09

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Measurement Temperature [°C]

23.5

Type (Density)

crystallographic

Nagai, Daisuke; Sudo, Atsushi; Endo, Takeshi; Macromolecules; vol. 36; nb. 9; (2003); p. 3061 - 3065, View in Reaxys IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

NaCl

Nagai, Daisuke; Sudo, Atsushi; Endo, Takeshi; Macromolecules; vol. 36; nb. 9; (2003); p. 3061 - 3065, View in Reaxys

Reaxys ID 9547928 View in Reaxys

182/383 Chemical Name: polymer, erythro/threo units ratio 40:60; monomer(s): ethylphenylketene; benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; 2-phenyl-but-1en-1-one Note:

No Structure

Density (1) 1 of 1

Density [g·cm-3]

1.083

Measurement Temperature [°C]

23.5

Type (Density)

crystallographic

Nagai, Daisuke; Sudo, Atsushi; Endo, Takeshi; Macromolecules; vol. 36; nb. 9; (2003); p. 3061 - 3065, View in Reaxys IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

NaCl

Nagai, Daisuke; Sudo, Atsushi; Endo, Takeshi; Macromolecules; vol. 36; nb. 9; (2003); p. 3061 - 3065, View in Reaxys

Reaxys ID 9548577 View in Reaxys

183/383 Chemical Name: Lepidium meyenii essential oil Type of Substance: mixture (composition partially given) Composition: Comp. Name: phenylacetaldehyde; phenylacetonitrile; benzaldehyde; phenylmethanethiol; (thiocyanatomethyl)benzene; (3-Methoxy-phenyl)-acetonitrile Note:

No Structure

Ecotoxicology (6) 1 of 6

Effect (Ecotoxicology)

phytotoxicity

Species or Test-System (Ecotoxicology)

Lactuca sativa, lettuce

Kind of Dosing (Ecotoxi- title comp. dissolved in pentane; pentane allowed to evaporate on filter paper prior to addcology) ing water to seeds Method (Ecotoxicology)

seeds exposed to title comp. in 24-well plates

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Further Details (Ecotoxi- pentane used as control; cv. Iceberg of test plant cology) Comment (Ecotoxicology)

No effect

Tellez, Mario R; Khan, Ikhlas A; Kobaisy, Mozaina; Schrader, Kevin K; Dayan, Franck E; Osbrink, Weste; Phytochemistry; vol. 61; nb. 2; (2002); p. 149 - 155, View in Reaxys 2 of 6

Effect (Ecotoxicology)

phytotoxicity

Species or Test-System (Ecotoxicology)

Agrostis stolonifera, bentgrass

Kind of Dosing (Ecotoxi- title comp. dissolved in pentane; pentane allowed to evaporate on filter paper prior to addcology) ing water to seeds Method (Ecotoxicology)

seeds exposed to title comp. in 24-well plates

Further Details (Ecotoxi- pentane used as control; cv. pencross of test plant cology) Comment (Ecotoxicology)

No effect

Tellez, Mario R; Khan, Ikhlas A; Kobaisy, Mozaina; Schrader, Kevin K; Dayan, Franck E; Osbrink, Weste; Phytochemistry; vol. 61; nb. 2; (2002); p. 149 - 155, View in Reaxys 3 of 6

Effect (Ecotoxicology)

insecticidal

Species or Test-System (Ecotoxicology)

Coptotermes formosanus, Formosan subterranean termite

Kind of Dosing (Ecotoxi- title comp. dissolved in acetone; 100 μl of solution (0.01-1.0 percent(w/w)) applied on filter cology) paper; acetone allowed to evaporate for several hours Method (Ecotoxicology)

filter paper disks placed in Petri dishes; 20 workers (3rd instar or greater) and 1 soldier added; Petri dishes maintained at 100 percent relat. humid, and 27 deg C; daily mortality eval. for 19 d

Further Details (Ecotoxi- paper disks receiving water alone served as control cology) Results

feeding deterrent at 1 percent conc.; mortality numerically but not signif. higher compared with untreated filter paper

Tellez, Mario R; Khan, Ikhlas A; Kobaisy, Mozaina; Schrader, Kevin K; Dayan, Franck E; Osbrink, Weste; Phytochemistry; vol. 61; nb. 2; (2002); p. 149 - 155, View in Reaxys 4 of 6

Effect (Ecotoxicology)

toxicity to bacteria

Species or Test-System (Ecotoxicology)

Oscillatoria perornata

Concentration (Ecotoxicology)

10 - 1000 mg/l

Kind of Dosing (Ecotoxi- title comp. dissolved in pentane cology) Method (Ecotoxicology)

bacterial growth assay by absorbance measurement

Type (Ecotoxicology)

LO(A)EC

Value of Type (Ecotoxicology)

100 mg/l

Tellez, Mario R; Khan, Ikhlas A; Kobaisy, Mozaina; Schrader, Kevin K; Dayan, Franck E; Osbrink, Weste; Phytochemistry; vol. 61; nb. 2; (2002); p. 149 - 155, View in Reaxys 5 of 6

Effect (Ecotoxicology)

toxicity to bacteria

Species or Test-System (Ecotoxicology)

Oscillatoria perornata

Concentration (Ecotoxicology)

10 - 1000 mg/l

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Kind of Dosing (Ecotoxi- title comp. dissolved in pentane cology) Method (Ecotoxicology)

bacterial growth assay by absorbance measurement

Further Details (Ecotoxi- LCIC: lowest complete inhibition concentration cology) Type (Ecotoxicology)

LCIC

Value of Type (Ecotoxicology)

100 mg/l

Tellez, Mario R; Khan, Ikhlas A; Kobaisy, Mozaina; Schrader, Kevin K; Dayan, Franck E; Osbrink, Weste; Phytochemistry; vol. 61; nb. 2; (2002); p. 149 - 155, View in Reaxys 6 of 6

Effect (Ecotoxicology)

toxicity to bacteria

Species or Test-System (Ecotoxicology)

Selenastrum capricornutum

Concentration (Ecotoxicology)

10 - 1000 mg/l

Kind of Dosing (Ecotoxi- title comp. dissolved in pentane cology) Method (Ecotoxicology)

bacterial growth assay by absorbance measurement

Comment (Ecotoxicology)

No effect

Tellez, Mario R; Khan, Ikhlas A; Kobaisy, Mozaina; Schrader, Kevin K; Dayan, Franck E; Osbrink, Weste; Phytochemistry; vol. 61; nb. 2; (2002); p. 149 - 155, View in Reaxys

Reaxys ID 9549778 View in Reaxys

184/383 Chemical Name: polymer, Mn 24900 Da, Mw/Mn 4.55, erythro/ threo units ratio 69:31; monomer(s): ethylphenylketene; benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; 2-phenyl-but-1en-1-one Note:

No Structure

Reaxys ID 9549779 View in Reaxys

185/383 Chemical Name: polymer, Mn 13200 Da, Mw/Mn 2.31, erythro/ threo units ratio 67:33; monomer(s): ethylphenylketene; benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; 2-phenyl-but-1en-1-one Note:

No Structure

Reaxys ID 9549780 View in Reaxys

186/383 Chemical Name: polymer, Mn 12600 Da, Mw/Mn 2.31, erythro/ threo units ratio 67:33; monomer(s): ethylphenylketene; benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; 2-phenyl-but-1en-1-one

No Structure

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Note:

Reaxys ID 9549781 View in Reaxys

187/383 Chemical Name: polymer, Mn 10800 Da, Mw/Mn 1.81, erythro/ threo units ratio 80:20; monomer(s): ethylphenylketene; benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; 2-phenyl-but-1en-1-one Note:

No Structure

Density (1) 1 of 1

Density [g·cm-3]

1.1

Measurement Temperature [°C]

23.5

Type (Density)

crystallographic

Nagai, Daisuke; Sudo, Atsushi; Endo, Takeshi; Macromolecules; vol. 36; nb. 9; (2003); p. 3061 - 3065, View in Reaxys IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

NaCl

Nagai, Daisuke; Sudo, Atsushi; Endo, Takeshi; Macromolecules; vol. 36; nb. 9; (2003); p. 3061 - 3065, View in Reaxys

Reaxys ID 9610426 View in Reaxys

188/383 CAS Registry Number: 85888-34-2 Linear Structure Formula: 2C36H60O30*C7H6O Molecular Formula: C7H6O*2C36H60O30 Molecular Weight: 2051.83 Type of Substance: heterocyclic InChI Key: HCMZTWAXLLHZHF-HAPKRNSXSA-N Note:

HO HO

H O O

O H H OHOH

O HO 2

H HO OH

H O HO OH H

HO HO

OH HO

O O

O H

OH HO

H H

H OH

Substance Label (1) Label References PhCHO*(α-CD)2

Rosenberg, Murray G.; Brinker, Udo H.; Journal of Organic Chemistry; vol. 68; nb. 12; (2003); p. 4819 4832, View in Reaxys

Mass Spectrometry (1) Description (Mass References Spectrometry) spectrum; fast atom bombardment (FAB)

Rosenberg, Murray G.; Brinker, Udo H.; Journal of Organic Chemistry; vol. 68; nb. 12; (2003); p. 4819 4832, View in Reaxys

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Reaxys ID 9756898 View in Reaxys

189/383 Chemical Name: cuticle of Toxoptera aurantii (Boyer), tea aphids; extract; hexane rinse Type of Substance: mixture (composition partially given) Composition: Comp. Name: 2,5-dihydro-thiophene; benzaldehyde; hexane-2,5-dione; 3,7-Dimethyl-1.6-octadien-3-ol; octyldodecane; volatile infochemicals; mixture of Note:

No Structure

Substance Label (1) Label References HR

Han, Baoyu; Zongmao, Chen; Journal of Chemical Ecology; vol. 28; nb. 11; (2002); p. 2203 - 2219, View in Reaxys

Ecotoxicology (6) 1 of 6

Effect (Ecotoxicology)

pheromone activity

Species or Test-System (Ecotoxicology)

Aphidius sp., aphid parasitoid

Sex

female

Kind of Dosing (Ecotoxi- 1 ml of title substances was poured into a 2-ml unsealed ampoule, then placed in the odor cology) source jar Method (Ecotoxicology)

parasitoids not experienced with tea-shoot odors, mated within 24 h of emergence; starved 24 h before test; title substances from about 5000 tea aphids (mix. ages); choice test; Y-tube olfactometer; after 5 min olfactometer arm chosen by A. sp. recorded

Further Details (Ecotoxi- control: 1 ml hexane was poured into a open ampoule in the control jar cology) Results

title substances was more (no significant) attractive to Aphidius sp. than hexane; table

Han, Baoyu; Zongmao, Chen; Journal of Chemical Ecology; vol. 28; nb. 11; (2002); p. 2203 - 2219, View in Reaxys 2 of 6

Effect (Ecotoxicology)

pheromone activity

Species or Test-System (Ecotoxicology)

Chrysopa sinica Tjeder, lacewing

Kind of Dosing (Ecotoxi- 1 ml of title substances was poured into a 2-ml unsealed ampoule, then placed in the odor cology) source jar Method (Ecotoxicology)

lacewings reared on tea aphids, starved 24 h before test; title substances from about 5000 tea aphids of mixed ages; choice test; Y-tube olfactometer; after 5 min olfactometer arm chosen by C. sinica recorded

Further Details (Ecotoxi- control: 1 ml hexane was poured into a open ampoule in the control jar cology) Results

title substances was more (no significant) attractive to C. sinica than hexane; table

Han, Baoyu; Zongmao, Chen; Journal of Chemical Ecology; vol. 28; nb. 11; (2002); p. 2203 - 2219, View in Reaxys 3 of 6

Effect (Ecotoxicology)

peripheral nervous system effects

Species or Test-System (Ecotoxicology)

antenna of Coccinella septempunctata L., ladybeetle

Method (Ecotoxicology)

title substances applied to filter paper; EAG recordings made using excised antenna of C. septempunctata; title substances delivered to antennal preparation by airflow; tested against 15 individ. antennae

Further Details (Ecotoxi- EAG: electroantennogram; Ag-AgCl electrodes cology) Results

title substances elicited strong EAG responses decreased with increasing dose (diagram)

Han, Baoyu; Zongmao, Chen; Journal of Chemical Ecology; vol. 28; nb. 11; (2002); p. 2203 - 2219, View in Reaxys 4 of 6

Effect (Ecotoxicology)

peripheral nervous system effects

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Species or Test-System (Ecotoxicology)

antenna of Aphidius sp., aphid parasitoid

Sex

female

Method (Ecotoxicology)

title substances applied to filter paper; EAG recordings made using excised antenna of female Aphidius sp.; title substances delivered to antennal preparation by airflow; tested against 15 individ. antennae

Further Details (Ecotoxi- EAG: electroantennogram; Ag-AgCl electrodes cology) Results

title substances elicited strong EAG responses (diagram)

Han, Baoyu; Zongmao, Chen; Journal of Chemical Ecology; vol. 28; nb. 11; (2002); p. 2203 - 2219, View in Reaxys 5 of 6

Effect (Ecotoxicology)

peripheral nervous system effects

Species or Test-System (Ecotoxicology)

antenna of Chrysopa sinica Tjeder, lacewing

Method (Ecotoxicology)

title substances applied to filter paper; EAG recordings made using excised antenna of C. sinica; title substances delivered to antennal preparation by airflow; tested against 15 individ. antennae

Further Details (Ecotoxi- EAG: electroantennogram; Ag-AgCl electrodes cology) Results

title substances elicited strong EAG responses (diagram)

Han, Baoyu; Zongmao, Chen; Journal of Chemical Ecology; vol. 28; nb. 11; (2002); p. 2203 - 2219, View in Reaxys 6 of 6

Effect (Ecotoxicology)

pheromone activity

Species or Test-System (Ecotoxicology)

Coccinella septempunctata L., ladybeetle

Kind of Dosing (Ecotoxi- 1 ml of title substances was poured into a 2-ml unsealed ampoule, then placed in the odor cology) source jar Method (Ecotoxicology)

ladybeetles reared on tea aphids, starved 24 h before test; title substances from about 5000 tea aphids of mixed ages; choice test; Y-tube olfactometer; after 5 min olfactometer arm chosen by C. septempunctata recorded

Further Details (Ecotoxi- control: 1 ml hexane was poured into a open ampoule in the control jar cology) Results

title substances was more (no significant) attractive to C. septempunctata than hexane; table

Han, Baoyu; Zongmao, Chen; Journal of Chemical Ecology; vol. 28; nb. 11; (2002); p. 2203 - 2219, View in Reaxys

Reaxys ID 9756905 View in Reaxys

190/383 Chemical Name: tea aphid (Toxoptera aurantii (Boyer))-damaged tea shoot-tea aphid (Toxoptera aurantii (Boyer)) complexes; extract; air entrained; volatile Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; 3-propylacrolein; cis-3-hexene-1-ol; 3,7-dimethyl-trans-2,6-octadien-1-ol; 3,7-dimethyl-1,3,7-octatriene; volatile infochemicals; mixture of Note:

No Structure

Substance Label (1) Label References TSAC

Han, Baoyu; Zongmao, Chen; Journal of Chemical Ecology; vol. 28; nb. 11; (2002); p. 2203 - 2219, View in Reaxys

Ecotoxicology (3)

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1 of 3

Effect (Ecotoxicology)

peripheral nervous system effects

Species or Test-System (Ecotoxicology)

antenna of Coccinella septempunctata L., ladybeetle

Method (Ecotoxicology)

Further Details (Ecotoxi- EAG: electroantennogram; Ag-AgCl electrodes cology) Results

title substances elicited EAG responses decreased with increasing dose (diagram)

Han, Baoyu; Zongmao, Chen; Journal of Chemical Ecology; vol. 28; nb. 11; (2002); p. 2203 - 2219, View in Reaxys 2 of 3

Effect (Ecotoxicology)

peripheral nervous system effects

Species or Test-System (Ecotoxicology)

antenna of Aphidius sp., aphid parasitoid

Sex

female

Method (Ecotoxicology)

Further Details (Ecotoxi- EAG: electroantennogram; Ag-AgCl electrodes cology) Results

title substances elicited slight dose-dependent EAG responses (diagram)

Han, Baoyu; Zongmao, Chen; Journal of Chemical Ecology; vol. 28; nb. 11; (2002); p. 2203 - 2219, View in Reaxys 3 of 3

Effect (Ecotoxicology)

peripheral nervous system effects

Species or Test-System (Ecotoxicology)

antenna of Chrysopa sinica Tjeder, lacewing

Method (Ecotoxicology)

title substances applied to filter paper; EAG recordings made using excised antenna of C. sinica; title substances delivered to antennal preparation by airflow; tested against 15 individ. antennae

Further Details (Ecotoxi- EAG: electroantennogram; Ag-AgCl electrodes cology) Results

title substances elicited dose-dependent EAG responses (diagram)

Han, Baoyu; Zongmao, Chen; Journal of Chemical Ecology; vol. 28; nb. 11; (2002); p. 2203 - 2219, View in Reaxys

Reaxys ID 9756906 View in Reaxys

191/383 Chemical Name: volatiles from tea aphid (Toxoptera aurantii (Boyer))-damaged tea shoot-tea aphid (Toxoptera aurantii (Boyer)) complexes; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; 3-propylacrolein; cis-3-hexene-1-ol; 3,7-dimethyl-trans-2,6-octadien-1-ol; 3,7-dimethyl-1,3,7-octatriene; volatile infochemicals; mixture of Note:

No Structure

Substance Label (1) Label References TSAC

Han, Baoyu; Zongmao, Chen; Journal of Chemical Ecology; vol. 28; nb. 11; (2002); p. 2203 - 2219, View in Reaxys

Ecotoxicology (6) 1 of 6

Effect (Ecotoxicology)

pheromone activity

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Species or Test-System (Ecotoxicology)

Chrysopa sinica Tjeder, lacewing

Kind of Dosing (Ecotoxi- shoot-aphid complexes tested included (aphid-damaged shoots/aphids): 4/200, 10/400, cology) 15/600, 20/800, 30/1200, 50/2000, 70/2800 and 90/3600 Method (Ecotoxicology)

lacewings reared on tea aphids, starved 24 h before test; dose-response test; Y-tube olfactometer; after 5 min olfactometer arm chosen by C. sinica recorded

Further Details (Ecotoxi- control: clean air; tea shoot-aphid complexes about 7 cm long with 1 bud and 3 leaves; cology) regression relationship between the number of natural enemies responding to an odor source (Y) and the number of aphids/100 (X1) and number of shoots (X2) calculated Results

difference between the number natural enemies choosing odor and the number choosing control became statist. signif. at odor source of 50/2000 shoots/aphids; level of significance increased at 70/2800 shoots/aphids; signif. linear regression relationship

Han, Baoyu; Zongmao, Chen; Journal of Chemical Ecology; vol. 28; nb. 11; (2002); p. 2203 - 2219, View in Reaxys 2 of 6

Effect (Ecotoxicology)

pheromone activity

Species or Test-System (Ecotoxicology)

Chrysopa sinica Tjeder, lacewing

Kind of Dosing (Ecotoxi- shoot-aphid complexes tested at 20/1000 aphid-damaged shoots/aphids cology) Method (Ecotoxicology)

lacewings reared on tea aphids, starved 24 h before test; choice test; Y-tube olfactometer; after 5 min olfactometer arm chosen by C. sinica recorded

Further Details (Ecotoxi- tea shoot-aphid complexes about 7 cm long with 1 bud and 3 leaves; activity of title subcology) stances vs. volatiles from 20 undamaged tea shoots and vs. volatiles from 20 aphid-damaged tea shoots from which the aphids had been removed determined Results

title substances was much more attractive to C. sinica than the volatiles from undamaged tea shoots; title substances was slightly more attractive than the volatiles from aphid-damaged shoots; table

Han, Baoyu; Zongmao, Chen; Journal of Chemical Ecology; vol. 28; nb. 11; (2002); p. 2203 - 2219, View in Reaxys 3 of 6

Effect (Ecotoxicology)

pheromone activity

Species or Test-System (Ecotoxicology)

Aphidius sp., aphid parasitoid

Sex

female

Kind of Dosing (Ecotoxi- shoot-aphid complexes tested included (aphid-damaged shoots/aphids): 4/200, 10/400, cology) 15/600, 20/800, 30/1200, 50/2000, 70/2800 and 90/3600 Method (Ecotoxicology)

parasitoids not experienced with tea-shoot odors, mated within 24 h of emergence; starved 24 h before test; dose-response test; Y-tube olfactometer; after 5 min olfactometer arm chosen by A. sp. recorded

difference between the number natural enemies choosing odor and the number choosing control became statistically significant only when the odor source was 70/2800 aphiddamaged shoots/aphids; highly significant linear regression relationship; table

Han, Baoyu; Zongmao, Chen; Journal of Chemical Ecology; vol. 28; nb. 11; (2002); p. 2203 - 2219, View in Reaxys 4 of 6

Effect (Ecotoxicology)

pheromone activity

Species or Test-System (Ecotoxicology)

Aphidius sp., aphid parasitoid

Sex

female

Kind of Dosing (Ecotoxi- shoot-aphid complexes tested at 20/1000 aphid-damaged shoots/aphids cology)

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Method (Ecotoxicology)

parasitoids not experienced with tea-shoot odors, mated within 24 h of emergence; starved 24 h before test; choice test; Y-tube olfactometer; after 5 min olfactometer arm chosen by A. sp. recorded

title substances was much more attrac to Aphidius sp. than the volatiles from undamaged tea shoots; title substances was slightly more attractive than the volatiles from aphid-damaged shoots; table

Han, Baoyu; Zongmao, Chen; Journal of Chemical Ecology; vol. 28; nb. 11; (2002); p. 2203 - 2219, View in Reaxys 5 of 6

Effect (Ecotoxicology)

pheromone activity

Species or Test-System (Ecotoxicology)

Coccinella septempunctata L., ladybeetle

Kind of Dosing (Ecotoxi- shoot-aphid complexes tested included (aphid-damaged shoots/aphids): 4/200, 10/400, cology) 15/600, 20/800, 30/1200, 50/2000, 70/2800 and 90/3600 Method (Ecotoxicology)

ladybeetles reared on tea aphids, starved 24 h before test; dose-response test; Y-tube olfactometer; after 5 min olfactometer arm chosen by C. septempunctata recorded

difference between the number natural enemies choosing odor and the number choosing control became statistically significant when odor source was 30/1200 aphid-damaged shoots/aphids; highly significant linear regression relationship; table

Han, Baoyu; Zongmao, Chen; Journal of Chemical Ecology; vol. 28; nb. 11; (2002); p. 2203 - 2219, View in Reaxys 6 of 6

Effect (Ecotoxicology)

pheromone activity

Species or Test-System (Ecotoxicology)

Coccinella septempunctata L., ladybeetle

Kind of Dosing (Ecotoxi- shoot-aphid complexes tested at 20/1000 aphid-damaged shoots/aphids cology) Method (Ecotoxicology)

ladybeetles reared on tea aphids, starved 24 h before test; choice test; Y-tube olfactometer; after 5 min olfactometer arm chosen by C. septempunctata recorded

title substances was much more attrac to C. septempunctata than the volatiles from undamaged tea shoots; title substances was slightly more attractive than the volatiles from aphid-damaged shoots; table

Han, Baoyu; Zongmao, Chen; Journal of Chemical Ecology; vol. 28; nb. 11; (2002); p. 2203 - 2219, View in Reaxys

Reaxys ID 9756941 View in Reaxys

192/383 Chemical Name: Polymer Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; [6-((1S,2R,4S)-1Bicyclo[2.2.1]hept-5-en-2-ylmethoxy)-hexyl]-{4-[(E)-3,4-bis-(tertbutyl-dimethyl-silanyloxymethyl)-6-(4-nitro-phenyl)-hex-3ene-1,5-diynyl]-phenyl}-methyl-amine Note:

No Structure

Substance Label (1) Label References

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Raimundo, Jean-Manuel; Lecomte, Steve; Edelmann, Michael J.; Concilio, Simona; Biaggio, Ivan; Bosshard, Christian; Guenter, Peter; Diederich, Francois; Journal of Materials Chemistry; vol. 14; nb. 3; (2004); p. 292 - 295, View in Reaxys

Crystal Phase (1) Description (Crys- References tal Phase) Glass transition temperature

UV/VIS Spectroscopy (2) 1 of 2

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

film

Solvent (UV/VIS Spectroscopy)

film

Absorption Maxima (UV/ 334; 434 VIS) [nm] Raimundo, Jean-Manuel; Lecomte, Steve; Edelmann, Michael J.; Concilio, Simona; Biaggio, Ivan; Bosshard, Christian; Guenter, Peter; Diederich, Francois; Journal of Materials Chemistry; vol. 14; nb. 3; (2004); p. 292 295, View in Reaxys

Reaxys ID 9974897 View in Reaxys

193/383 Chemical Name: 2,5-bis(diphenylmethyl)hydroquinone-benzaldehyde complex Linear Structure Formula: C32H26O2*2C7H6O Molecular Formula: 2C7H6O*C32H26O2 Molecular Weight: 654.805 Type of Substance: isocyclic InChI Key: OWHXSBPLZYNJLO-UHFFFAOYSA-N Note:

HO 2

Melting Point (1) 1 of 1

Melting Point [°C]

258 - 259

Guo, Wen-Sheng; Guo, Fang; Xu, He-Nan; Yuan, Lei; Wang, Zhong-Hua; Tong, Jian; Journal of Molecular Structure; vol. 733; nb. 1-3; (2005); p. 143 - 149, View in Reaxys Density (1) 1 of 1

Density [g·cm-3]

1.224

Measurement Temperature [°C]

19.85

Type (Density)

crystallographic

Guo, Wen-Sheng; Guo, Fang; Xu, He-Nan; Yuan, Lei; Wang, Zhong-Hua; Tong, Jian; Journal of Molecular Structure; vol. 733; nb. 1-3; (2005); p. 143 - 149, View in Reaxys Crystal Phase (1) Description (Crys- Temperature tal Phase) (Crystal Phase) [°C]

References

Crystal structure determination

Guo, Wen-Sheng; Guo, Fang; Xu, He-Nan; Yuan, Lei; Wang, Zhong-Hua; Tong, Jian; Journal of Molecular Structure; vol. 733; nb. 1-3; (2005); p. 143 - 149, View in Reaxys

19.85

Crystal System (1) Crystal System References

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triclinic

Guo, Wen-Sheng; Guo, Fang; Xu, He-Nan; Yuan, Lei; Wang, Zhong-Hua; Tong, Jian; Journal of Molecular Structure; vol. 733; nb. 1-3; (2005); p. 143 - 149, View in Reaxys

Interatomic Distances and Angles (1) Description Comment (Intera- References tomic Distances and Angles) Interatomic distances and angles Space Group (1) Space Group 1

Method of determination: Single crystal X-ray diffraction

Guo, Wen-Sheng; Guo, Fang; Xu, He-Nan; Yuan, Lei; Wang, Zhong-Hua; Tong, Jian; Journal of Molecular Structure; vol. 733; nb. 1-3; (2005); p. 143 - 149, View in Reaxys

References Guo, Wen-Sheng; Guo, Fang; Xu, He-Nan; Yuan, Lei; Wang, Zhong-Hua; Tong, Jian; Journal of Molecular Structure; vol. 733; nb. 1-3; (2005); p. 143 - 149, View in Reaxys

Reaxys ID 9991723 View in Reaxys

194/383 Chemical Name: poly(norbornene-block-5-ethylidene-2-norbornene), product of ring-opening methathesis; monomer(s): norbornene, content ca. 71 wt percent; 5-ethylidene-2-norbornene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide); benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; norborn-2-ene; 5ethylidene-2-norbornene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide) Note:

No Structure

Substance Label (1) Label References PN/PEN

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Reaxys ID 9991724 View in Reaxys

195/383 Chemical Name: poly(norbornene-block-5-ethylidene-2-norbornene), product of ring-opening methathesis; monomer(s): norbornene, content ca. 51 wt percent; 5-ethylidene-2-norbornene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide); benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; norborn-2-ene; 5ethylidene-2-norbornene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide) Note:

No Structure

Substance Label (1) Label References PN/PEN

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Reaxys ID 9991725 View in Reaxys

196/383 Chemical Name: poly(norbornene-block-5-ethylidene-2-norbornene), product of ring-opening methathesis; monomer(s): norbornene, content ca. 26 wt percent; 5-ethylidene-2-norbornene;

No Structure

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(2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide); benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; norborn-2-ene; 5ethylidene-2-norbornene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide) Note: Substance Label (1) Label References PN/PEN

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Reaxys ID 9991726 View in Reaxys

197/383 Chemical Name: poly(norbornene-block-5-ethylidene-2-norbornene), product of ring-opening methathesis; monomer(s): norbornene, content ca. 13 wt percent; 5-ethylidene-2-norbornene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide); benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; norborn-2-ene; 5ethylidene-2-norbornene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide) Note:

No Structure

Substance Label (1) Label References PN/PEN

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Reaxys ID 9991727 View in Reaxys

198/383 Chemical Name: poly(5-ethylidene-2-norbornene-block-norbornene), product of ring-opening methathesis; monomer(s): norbornene, content ca. 74 wt percent; 5-ethylidene-2-norbornene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide); benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; norborn-2-ene; 5ethylidene-2-norbornene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide) Note:

No Structure

Substance Label (1) Label References PEN/PN

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Reaxys ID 9991731 View in Reaxys

199/383 Chemical Name: poly(norbornene-block-5-ethylidene-2-norbornene), fully hydrogenated, Mw/Mn 1.04; monomer(s): norbornene, content 71 wt percent; 5-ethylidene-2-norbornene; (2,6diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tertbutoxide); benzaldehyde Type of Substance: polymer (monomers given)

No Structure

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Composition: Comp. Name: benzaldehyde; norborn-2-ene; 5ethylidene-2-norbornene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide) Note: Substance Label (1) Label References hPN/hPEN 6/2

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Melting Point (1) 1 of 1

Melting Point [°C]

115

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys Crystal Phase (1) Description (Crys- Comment (Crystal References tal Phase) Phase) Structure of the solid

X-ray scattering

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Enthalpy of Fusion (1) Comment (EnReferences thalpy of Fusion) Enthalpy of Fusion 46 J/g

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Reaxys ID 9991732 View in Reaxys

200/383 Chemical Name: poly(norbornene-block-5-ethylidene-2-norbornene), fully hydrogenated, Mw/Mn 1.04; monomer(s): norbornene, content 51 wt percent; 5-ethylidene-2-norbornene; (2,6diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tertbutoxide); benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; norborn-2-ene; 5ethylidene-2-norbornene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide) Note:

No Structure

Substance Label (1) Label References hPN/hPEN 6/5

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Melting Point (1) 1 of 1

Melting Point [°C]

109

X-ray scattering

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Enthalpy of Fusion (1) Comment (EnReferences thalpy of Fusion) Enthalpy of Fusion 30 J/g

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Reaxys ID 9991733 View in Reaxys

201/383

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Chemical Name: poly(norbornene-block-5-ethylidene-2-norbornene), fully hydrogenated, Mw/Mn 1.04; monomer(s): norbornene, content 26 wt percent; 5-ethylidene-2-norbornene; (2,6diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tertbutoxide); benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; norborn-2-ene; 5ethylidene-2-norbornene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide) Note:

No Structure

Substance Label (1) Label References hPN/hPEN 6/17

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Melting Point (1) 1 of 1

Melting Point [°C]

104

X-ray scattering

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Enthalpy of Fusion (1) Comment (EnReferences thalpy of Fusion) Enthalpy of Fusion 15 J/g

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Reaxys ID 9991734 View in Reaxys

202/383 Chemical Name: poly(norbornene-block-5-ethylidene-2-norbornene), fully hydrogenated, Mw/Mn 1.04; monomer(s): norbornene, content 13 wt percent; 5-ethylidene-2-norbornene; (2,6diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tertbutoxide); benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; norborn-2-ene; 5ethylidene-2-norbornene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide) Note:

No Structure

Substance Label (1) Label References hPN/hPEN 5/33

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Melting Point (1) 1 of 1

Melting Point [°C]

X-ray scattering

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Enthalpy of Fusion (1) Comment (EnReferences thalpy of Fusion) Enthalpy of Fusion 6.6 J/g

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

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Reaxys ID 9991735 View in Reaxys

203/383 Chemical Name: poly(5-ethylidene-2-norbornene-block-norbornene), fully hydrogenated, Mw/Mn 1.04; monomer(s): norbornene, content 74 wt percent; 5-ethylidene-2-norbornene; (2,6diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tertbutoxide); benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; norborn-2-ene; 5ethylidene-2-norbornene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide) Note:

No Structure

Substance Label (1) Label References hPEN/hPN&BA% 2/6

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Melting Point (1) 1 of 1

Melting Point [°C]

122

X-ray scattering

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Enthalpy of Fusion (1) Comment (EnReferences thalpy of Fusion) Enthalpy of Fusion 54 J/g

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Reaxys ID 9991739 View in Reaxys

204/383 Chemical Name: polynorbornene, product of ring-opening methathesis, Mn ca. 4000 Da; monomer(s): norbornene; (2,6diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tertbutoxide); benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; norborn-2-ene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide) Note:

No Structure

Substance Label (1) Label References PN

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Reaxys ID 9991740 View in Reaxys

205/383 Chemical Name: polynorbornene, fully hydrogenated product of ring-opening methathesis, Mn 4100 Da, Mw/Mn 1.13; monomer(s): norbornene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide); benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; norborn-2-ene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide) Note:

No Structure

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Substance Label (1) Label References hPN 4

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Melting Point (1) 1 of 1

Melting Point [°C]

128

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys Enthalpy of Fusion (1) Comment (EnReferences thalpy of Fusion) Enthalpy of Fusion 6 J/g

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Reaxys ID 9991741 View in Reaxys

206/383 Chemical Name: polynorbornene, product of ring-opening methathesis, Mn ca. 12000 Da; monomer(s): norbornene; (2,6diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tertbutoxide); benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; norborn-2-ene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide) Note:

No Structure

Substance Label (1) Label References PN

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Reaxys ID 9991742 View in Reaxys

207/383 Chemical Name: polynorbornene, fully hydrogenated product of ring-opening methathesis, Mn 12100 Da, Mw/Mn 1.03; monomer(s): norbornene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide); benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; norborn-2-ene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide) Note:

No Structure

Substance Label (1) Label References hPN 12

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Melting Point (1) 1 of 1

Melting Point [°C]

138

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys Enthalpy of Fusion (1) Comment (EnReferences thalpy of Fusion) Enthalpy of Fusion 12 J/g

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

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Reaxys ID 9991743 View in Reaxys

208/383 Chemical Name: polynorbornene, product of ring-opening methathesis, Mn ca. 61000 Da; monomer(s): norbornene; (2,6diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tertbutoxide); benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; norborn-2-ene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide) Note:

No Structure

Substance Label (1) Label References PN

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Reaxys ID 9991744 View in Reaxys

209/383 Chemical Name: polynorbornene, fully hydrogenated product of ring-opening methathesis, Mn 61000 Da, Mw/Mn 1.11; monomer(s): norbornene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide); benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; norborn-2-ene; (2,6-diisopropylphenylimido)(neophylidene)molybdenum(VI) bis(tert-butoxide) Note:

No Structure

Substance Label (1) Label References hPN 61

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Melting Point (1) 1 of 1

Melting Point [°C]

143

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys Enthalpy of Fusion (1) Comment (EnReferences thalpy of Fusion) Enthalpy of Fusion 7 J/g

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 37; nb. 19; (2004); p. 7278 - 7284, View in Reaxys

Reaxys ID 9992323 View in Reaxys

210/383 Chemical Name: poly[(3,4-ethylenedioxythiophene-2,5-diyl)benzylidene]; monomer(s): benzaldehyde; 2,3-dihydrothieno[3,4-b][1,4]dioxine Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; 2,3-dihydro-thieno[3,4-b][1,4]dioxine Note:

No Structure

Substance Label (1) Label References PEDOT-B

Chen, Wen-Chang; Liu, Cheng-Liang; Yen, Cheng-Tyng; Tsai, Fu-Chuan; Tonzola, Christopher J.; Olson, Nicholas; Jenekhe, Samson A.; Macromolecules; vol. 37; nb. 16; (2004); p. 5959 - 5964, View in Reaxys

Electrochemical Characteristics (3)

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1 of 3

Description (Electrochemical Characteristics)

oxidation potential

Solvent (Electrochemical Characteristics)

acetonitrile

Description (Electrochemical Characteristics)

reduction potential

Solvent (Electrochemical Characteristics)

acetonitrile

Description (Electrochemical Characteristics)

cyclic voltammetry

Solvent (Electrochemical Characteristics)

acetonitrile

Description (IR Spectroscopy)

Spectrum

Comment (IR Spectroscopy)

ambient temperature

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

tetrahydrofuran

Comment (UV/VIS Spectroscopy)

ambient temperature

Solvent (UV/VIS Spectroscopy)

tetrahydrofuran

Comment (UV/VIS Spectroscopy)

ambient temperature

Absorption Maxima (UV/ 241; 465; 1018 VIS) [nm] Chen, Wen-Chang; Liu, Cheng-Liang; Yen, Cheng-Tyng; Tsai, Fu-Chuan; Tonzola, Christopher J.; Olson, Nicholas; Jenekhe, Samson A.; Macromolecules; vol. 37; nb. 16; (2004); p. 5959 - 5964, View in Reaxys 3 of 4

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

film

Comment (UV/VIS Spectroscopy)

ambient temperature

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4 of 4

Solvent (UV/VIS Spectroscopy)

film

Comment (UV/VIS Spectroscopy)

ambient temperature

Absorption Maxima (UV/ 255; 437; 1002 VIS) [nm] Chen, Wen-Chang; Liu, Cheng-Liang; Yen, Cheng-Tyng; Tsai, Fu-Chuan; Tonzola, Christopher J.; Olson, Nicholas; Jenekhe, Samson A.; Macromolecules; vol. 37; nb. 16; (2004); p. 5959 - 5964, View in Reaxys

Reaxys ID 10148337 View in Reaxys

211/383 Chemical Name: poly{styrene-co-4-[4\--(10\'\,,15\'\,,20\'\--triphenylphorphyrin-5\'\--yl)PhCOOCH2]styrene}; poly{styreneco-4-[4'-(10'',15'',20''-triphenylphorphyrin-5''-yl)PhCOOCH2]styrene} Type of Substance: polymer (monomers given) Composition: Comp. Name: pyrrole; benzaldehyde; 4-formylbenzoic acid; styrene; 1-(Chloromethyl)-4-vinylbenzene Note:

No Structure

Substance Label (1) Label References 10a

Yang, Qifei; Streb, Kristina K.; Borhan, Babak; Tetrahedron Letters; vol. 46; nb. 39; (2005); p. 6737 6740, View in Reaxys

NMR Spectroscopy (1) 1 of 1

Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)

Yang, Qifei; Streb, Kristina K.; Borhan, Babak; Tetrahedron Letters; vol. 46; nb. 39; (2005); p. 6737 - 6740, View in Reaxys

Reaxys ID 10165001 View in Reaxys 2H

212/383 CAS Registry Number: 866550-38-1 Linear Structure Formula: C4 (13)C3HD5O Molecular Formula: C7H6O Molecular Weight: 114.051 Type of Substance: isocyclic InChI Key: HUMNYLRZRPPJDN-VVOPMOSASA-N Note:

13C

H C

Substance Label (1) Label References 14

Torizawa, Takuya; Ono, Akira Mei; Terauchi, Tsutomu; Kainosho, Masatsune; Journal of the American Chemical Society; vol. 127; nb. 36; (2005); p. 12620 - 12626, View in Reaxys

Reaxys ID 10167972 View in Reaxys 2H 2

213/383

Linear Structure Formula: C3 (13)C4D6O Molecular Formula: C7H6O Molecular Weight: 116.032 Type of Substance: isocyclic InChI Key: HUMNYLRZRPPJDN-VOLNEINJSA-N

13 13C

13C 13

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Note: Substance Label (1) Label References 9

Torizawa, Takuya; Ono, Akira Mei; Terauchi, Tsutomu; Kainosho, Masatsune; Journal of the American Chemical Society; vol. 127; nb. 36; (2005); p. 12620 - 12626, View in Reaxys

Reaxys ID 10418291 View in Reaxys

214/383 Linear Structure Formula: C120H152O24*C7H6O Molecular Formula: C7H6O*C120H152O24 Molecular Weight: 2084.64 Type of Substance: heterocyclic InChI Key: KKNSCRQTLHTQET-UHFFFAOYSA-N Note:

O O

O O O

O O

Substance Label (1) Label References 3*23

Liu, Yong; Warmuth, Ralf; Angewandte Chemie - International Edition; vol. 44; nb. 43; (2005); p. 7107 7110, View in Reaxys

NMR Spectroscopy (2) 1 of 2

Nucleus (NMR Spectroscopy)

Coupling Nuclei

Solvents (NMR Spectro- CDCl3 scopy) Temperature (NMR Spectroscopy) [°C]

Frequency (NMR Spectroscopy) [MHz]

400

Liu, Yong; Warmuth, Ralf; Angewandte Chemie - International Edition; vol. 44; nb. 43; (2005); p. 7107 - 7110, View in Reaxys 2 of 2

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy) Temperature (NMR Spectroscopy) [°C]

Frequency (NMR Spectroscopy) [MHz]

400

Liu, Yong; Warmuth, Ralf; Angewandte Chemie - International Edition; vol. 44; nb. 43; (2005); p. 7107 - 7110, View in Reaxys Mass Spectrometry (1)

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Description (Mass References Spectrometry) spectrum; fast atom bombardment (FAB)

Liu, Yong; Warmuth, Ralf; Angewandte Chemie - International Edition; vol. 44; nb. 43; (2005); p. 7107 7110, View in Reaxys

Reaxys ID 10453639 View in Reaxys

215/383 O*Ca(2+)

Linear Structure Formula: C7H6 Molecular Formula: C7H6O*Ca Molecular Weight: 146.202 Type of Substance: isocyclic InChI Key: RMWLWGWUYKNVCV-UHFFFAOYSA-N Note:

Ca 2+ O

Substance Label (1) Label References PhCHO-Ca2+

Fukuzumi, Shunichi; Ohkubo, Kei; Journal of the American Chemical Society; vol. 124; nb. 35; (2002); p. 10270 - 10271, View in Reaxys

Fluorescence Spectroscopy (1) Description (Fluo- Solvent (Fluoresrescence Speccence Spectrotroscopy) scopy) Spectrum

acetonitrile

References

Fukuzumi, Shunichi; Ohkubo, Kei; Journal of the American Chemical Society; vol. 124; nb. 35; (2002); p. 10270 - 10271, View in Reaxys

Reaxys ID 10525695 View in Reaxys

216/383 Chemical Name: poly(N-isopropylacrylamide), α-(tert-butyl)-ω(α-hydroxybenzyl)-terminated, product of anionic polymerization; monomer(s): dilithium tetra(tert-butyl)zincate; N-isopropylacrylamide; benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; N-Isopropyl acrylamide; tBu4ZnLi2 Note:

No Structure

Substance Label (1) Label References 3

Kobayashi, Minoru; Matsumoto, Yotaro; Uchiyama, Masanobu; Ohwada, Tomohiko; Macromolecules; vol. 37; nb. 12; (2004); p. 4339 - 4341, View in Reaxys

NMR Spectroscopy (1) 1 of 1

Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Frequency (NMR Spectroscopy) [MHz]

400

Kobayashi, Minoru; Matsumoto, Yotaro; Uchiyama, Masanobu; Ohwada, Tomohiko; Macromolecules; vol. 37; nb. 12; (2004); p. 4339 - 4341, View in Reaxys Mass Spectrometry (1) Description (Mass References Spectrometry)

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spectrum

Kobayashi, Minoru; Matsumoto, Yotaro; Uchiyama, Masanobu; Ohwada, Tomohiko; Macromolecules; vol. 37; nb. 12; (2004); p. 4339 - 4341, View in Reaxys

Reaxys ID 10635595 View in Reaxys

217/383 Linear Structure Formula: 2C24H20B(1-)*C10H16N4 (2+)*2C7H6O Molecular Formula: 2C7H6O*C10H16N4*2C24H20B Molecular Weight: 1042.98 Type of Substance: heterocyclic InChI Key: AAACGNDIXMCRBJ-UHFFFAOYSA-N Note:

N N N+ N+ O

B–

Substance Label (1) Label References 9

Melting Point (1) 1 of 1

Melting Point [°C]

143 - 151

Comment (Melting Point)

Decomposition

Ono, Katsuhiko; Iwao, Takeshi; Uchiumi, Hideki; Suzuki, Takahisa; Tomura, Masaaki; Ohkita, Masakazu; Saito, Katsuhiro; Bulletin of the Chemical Society of Japan; vol. 78; nb. 5; (2005); p. 867 - 872, View in Reaxys Density (1) 1 of 1

Density [g·cm-3]

1.158

Measurement Temperature [°C]

22.85

Type (Density)

crystallographic

22.85

References

Crystal System (1) Crystal System References rhombic

Decomposition (1) 1 of 1

Decomposition [°C]

143 - 151

Solvent (Decomposition) hexane Ono, Katsuhiko; Iwao, Takeshi; Uchiumi, Hideki; Suzuki, Takahisa; Tomura, Masaaki; Ohkita, Masakazu; Saito, Katsuhiro; Bulletin of the Chemical Society of Japan; vol. 78; nb. 5; (2005); p. 867 - 872, View in Reaxys Space Group (1) Space Group 19

References Ono, Katsuhiko; Iwao, Takeshi; Uchiumi, Hideki; Suzuki, Takahisa; Tomura, Masaaki; Ohkita, Masakazu; Saito, Katsuhiro; Bulletin of the Chemical Society of Japan; vol. 78; nb. 5; (2005); p. 867 - 872, View in Reaxys

IR Spectroscopy (1)

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1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

KBr

Reaxys ID 10647891 View in Reaxys

218/383 Chemical Name: poly(1,3-cyclopentylenevinylene), Mn 60 kg/ mol, Mw/Mn 1.11; monomer(s): norbornene; benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; norborn-2-ene Note:

No Structure

Substance Label (1) Label References PN

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 38; nb. 4; (2005); p. 1216 - 1222, View in Reaxys

Reaxys ID 10647892 View in Reaxys

219/383 Chemical Name: poly(1,3-cyclopentylenevinylene), hydrogenated, Mn 61 kg/mol; monomer(s): norbornene; benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; norborn-2-ene Note:

No Structure

Crystal Phase (1) Description (Crys- References tal Phase) Crystal structure determination

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 38; nb. 4; (2005); p. 1216 - 1222, View in Reaxys

Crystal System (1) Crystal System References monoclinic

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 38; nb. 4; (2005); p. 1216 - 1222, View in Reaxys

NMR Spectroscopy (1) 1 of 1

Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- cyclohexane-d12 scopy) Temperature (NMR Spectroscopy) [°C]

Lee, Li-Bong W.; Register, Richard A.; Macromolecules; vol. 38; nb. 4; (2005); p. 1216 - 1222, View in Reaxys

Reaxys ID 10651911 View in Reaxys

220/383 Chemical Name: polymer, Mn = 68357 g/mol, Mw/Mn = 1.72, living radical polymerization; monomer(s): benzaldehyde; styrene

No Structure

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Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; styrene Note: Substance Label (1) Label References table 1, entry 1

Asandei, Alexandru D.; Chen, Yanhui; Macromolecules; vol. 39; nb. 22; (2006); p. 7549 - 7554, View in Reaxys

Reaxys ID 10651912 View in Reaxys

221/383 Chemical Name: polymer, Mn = 14662 g/mol, Mw/Mn = 1.35, living radical polymerization; monomer(s): benzaldehyde; styrene Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; styrene Note:

No Structure

Substance Label (1) Label References table 1, entry 2

Asandei, Alexandru D.; Chen, Yanhui; Macromolecules; vol. 39; nb. 22; (2006); p. 7549 - 7554, View in Reaxys

Reaxys ID 10651913 View in Reaxys

222/383 Chemical Name: polymer, Mn = 7400 g/mol, Mw/Mn = 1.19, living radical polymerization; monomer(s): benzaldehyde; styrene Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; styrene Note:

No Structure

Substance Label (1) Label References table 1, entry 3

Asandei, Alexandru D.; Chen, Yanhui; Macromolecules; vol. 39; nb. 22; (2006); p. 7549 - 7554, View in Reaxys

Reaxys ID 10651914 View in Reaxys

223/383 Chemical Name: polymer, Mn = 7180 g/mol, Mw/Mn = 1.11, living radical polymerization; monomer(s): benzaldehyde; styrene Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; styrene Note:

No Structure

Substance Label (1) Label References table 1, entry 4

Asandei, Alexandru D.; Chen, Yanhui; Macromolecules; vol. 39; nb. 22; (2006); p. 7549 - 7554, View in Reaxys

Reaxys ID 10651915 View in Reaxys

224/383 Chemical Name: polymer, Mn = 9692 g/mol, Mw/Mn = 1.34, living radical polymerization; monomer(s): benzaldehyde; styrene Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; styrene

No Structure

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Note: Substance Label (1) Label References table 1, entry 5

Asandei, Alexandru D.; Chen, Yanhui; Macromolecules; vol. 39; nb. 22; (2006); p. 7549 - 7554, View in Reaxys

Reaxys ID 10651916 View in Reaxys

225/383 Chemical Name: polymer, Mn = 6266 g/mol, Mw/Mn = 1.17, living radical polymerization; monomer(s): benzaldehyde; styrene Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; styrene Note:

No Structure

Substance Label (1) Label References table 1, entry 6

Asandei, Alexandru D.; Chen, Yanhui; Macromolecules; vol. 39; nb. 22; (2006); p. 7549 - 7554, View in Reaxys

Reaxys ID 10651917 View in Reaxys

226/383 Chemical Name: polymer, Mn = 3632 g/mol, Mw/Mn = 1.14, living radical polymerization; monomer(s): benzaldehyde; styrene Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; styrene Note:

No Structure

Substance Label (1) Label References table 1, entry 7

Asandei, Alexandru D.; Chen, Yanhui; Macromolecules; vol. 39; nb. 22; (2006); p. 7549 - 7554, View in Reaxys

Reaxys ID 10651918 View in Reaxys

227/383 Chemical Name: polymer, Mn = 15890 g/mol, Mw/Mn = 1.31, living radical polymerization; monomer(s): benzaldehyde; styrene Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; styrene Note:

No Structure

Substance Label (1) Label References table 1, entry 8

Asandei, Alexandru D.; Chen, Yanhui; Macromolecules; vol. 39; nb. 22; (2006); p. 7549 - 7554, View in Reaxys

Reaxys ID 10651919 View in Reaxys

228/383 Chemical Name: polymer, Mn = 38420 g/mol, Mw/Mn = 1.33, living radical polymerization; monomer(s): benzaldehyde; styrene Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; styrene Note:

No Structure

Substance Label (1)

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Label

References

table 1, entry 9

Asandei, Alexandru D.; Chen, Yanhui; Macromolecules; vol. 39; nb. 22; (2006); p. 7549 - 7554, View in Reaxys

Reaxys ID 10651920 View in Reaxys

229/383 Chemical Name: polymer, Mn = 7079 g/mol, Mw/Mn = 1.13, living radical polymerization; monomer(s): benzaldehyde; styrene Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; styrene Note:

No Structure

Substance Label (1) Label References table 1, entry 10

Asandei, Alexandru D.; Chen, Yanhui; Macromolecules; vol. 39; nb. 22; (2006); p. 7549 - 7554, View in Reaxys

Reaxys ID 10651921 View in Reaxys

230/383 Chemical Name: polymer, Mn = 10304 g/mol, Mw/Mn = 1.27, living radical polymerization; monomer(s): benzaldehyde; styrene Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; styrene Note:

No Structure

Substance Label (1) Label References table 1, entry 11

Asandei, Alexandru D.; Chen, Yanhui; Macromolecules; vol. 39; nb. 22; (2006); p. 7549 - 7554, View in Reaxys

Reaxys ID 10651922 View in Reaxys

231/383 Chemical Name: polymer, Mn = 11166 g/mol, Mw/Mn = 1.32, living radical polymerization; monomer(s): benzaldehyde; styrene Type of Substance: polymer (monomers given) Composition: Comp. Name: benzaldehyde; styrene Note:

No Structure

Substance Label (1) Label References table 1, entry 12

Asandei, Alexandru D.; Chen, Yanhui; Macromolecules; vol. 39; nb. 22; (2006); p. 7549 - 7554, View in Reaxys

Reaxys ID 10769745 View in Reaxys

232/383 Chemical Name: Lysimachia punctata L. oil Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; 1-phenyl-propane-1,2-dione; PAC; cis 3-Hexenyl acetate; methyl undecyl ketone; trans-Caryophyllene Note:

No Structure

Ecotoxicology (1) 1 of 1

Effect (Ecotoxicology)

pheromone activity

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Species or Test-System (Ecotoxicology)

Macropis fulvipes (Fab.), oil-bee

Sex

female

Kind of Dosing (Ecotoxi- title substances dissolved in pentane p.a. cology) Method (Ecotoxicology)

nest-provisioning bees in flight cage; 3-choice test: title substances and whole flower pentane extract offered to bees on yellow paper flowers on a horizontal glass surface; responses observed for 1 h; bees landing on the paper flowers recorded

Further Details (Ecotoxi- control: pure pentane; none was attracted to the control glass surface; extract from Lysicology) machia punctata L. flower Results

3 of the ca. 20 bees landed on the glass surface containing title substances and one of these collected oil from the surface for several minutes; table

Doetterl, Stefan; Schaeffler, Irmgard; Journal of Chemical Ecology; vol. 33; nb. 2; (2007); p. 441 - 445, View in Reaxys

Reaxys ID 11003850 View in Reaxys

233/383 Chemical Name: carbonyl compounds; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: formaldehyd; acetaldehyde; acetone; benzaldehyde; propionaldehyde; carbonyl compounds; mixture of Note:

No Structure

Concentration in the Environment (2) 1 of 2

Media (Concentration in the Environment)

ambient air

Location

Central/Western station, Hong Kong, South China

Contamination Concentration

Ca. 13 ng/l

Method, Remarks (Concentration in the Environment)

mean conc.; samples collected from January 10 to December 30, 2001; 1 sample per 12 d; sampling height and time: 17-18 m and 24 h, resp.; residential and commercial area on Hong Kong Island; map; according to USEPA method TO-11 (1999); HPLC analysis

Guo; Lee; Louie; Ho; Chemosphere; vol. 57; nb. 11; (2004); p. 1363 - 1372, View in Reaxys 2 of 2

Media (Concentration in the Environment)

ambient air

Location

Tsuen Wan station, Hong Kong, South China coast

Contamination Concentration

Ca. 13 ng/l

Method, Remarks (Concentration in the Environment)

mean conc.; samples (1 per 12 d) collected from Jan 10 to Dec 30, 2001; sampling height and time: 17-18 m and 24 h, resp.; town in residential/commercial/industrial area in New Territories; map; according to USEPA method TO-11 (1999); HPLC analysis

Guo; Lee; Louie; Ho; Chemosphere; vol. 57; nb. 11; (2004); p. 1363 - 1372, View in Reaxys

Reaxys ID 11038836 View in Reaxys

234/383 Chemical Name: polymer, Mn = 412, Mw/Mn = 1.16; monomer(s): ethyl diazoacetate; benzaldehyde Type of Substance: polymer (monomers given) Composition: Comp. Name: diazoacetic acid ethyl ester; benzaldehyde Note:

No Structure

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Substance Label (1) Label References 27

Bai, Jie; Burke, Lonnie D.; Shea, Kenneth J.; Journal of the American Chemical Society; vol. 129; nb. 16; (2007); p. 4981 - 4991, View in Reaxys

Reaxys ID 11272124 View in Reaxys

235/383 Chemical Name: Filipendula vulgaris Moench (syn. Filipendula hexapetala Gilib. ex Maxim.) (Rosaceae), leaves; extract; steam-distillation Type of Substance: mixture (composition partially given) Composition: Comp. Name: 3-propylacrolein; trans-3-hexene-1-ol; benzaldehyde; salicylaldehyde; 2-hydroxybenzoic acid methyl ester; alpha-Asarone Note:

No Structure

Crystal Property Description (1) Colour & Other References Properties light-yellow

Radulovic; Misic; Aleksic; Dokovic; Palic; Stojanovic; Fitoterapia; vol. 78; nb. 7-8; (2007); p. 565 - 570, View in Reaxys

Pharmacological Data (15) 1 of 15

Comment (Pharmacological Data)

Bioactivities present

Radulovic; Misic; Aleksic; Dokovic; Palic; Stojanovic; Fitoterapia; vol. 78; nb. 7-8; (2007); p. 565 - 570, View in Reaxys 2 of 15

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Escherichia coli 95

Concentration (Pharmacological Data)

1.7 μg/disk

Kind of Dosing (Pharmacological Data)

dilution in ether

Method (Pharmacological Data)

disk diffusion method according to NCCLS; plates after standing at 4 deg C for 2 h incubated at 37 deg C for 24 h

Further Details (Pharmacological Data)

neomicin, gentamicin (30 μg/disk) as positive control, Et2O as negative control

Results

growth inhibition zone (in mm, including paper disk diameter of 6 mm): 38 (neomicin: 13, gentamicin: 15)

Radulovic; Misic; Aleksic; Dokovic; Palic; Stojanovic; Fitoterapia; vol. 78; nb. 7-8; (2007); p. 565 - 570, View in Reaxys 3 of 15

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Klebsiella pneumoniae ATCC 10031

Concentration (Pharmacological Data)

1.7 μg/disk

Kind of Dosing (Pharmacological Data)

dilution in ether

Method (Pharmacological Data)

disk diffusion method according to NCCLS; plates after standing at 4 deg C for 2 h incubated at 37 deg C for 24 h

Further Details (Pharmacological Data)

neomicin, gentamicin (30 μg/disk) as positive control, Et2O as negatice control

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Results

growth inhibition zone (in mm, including paper disk diameter of 6 mm): 37 (neomicin: 15, gentamicin: 16)

Radulovic; Misic; Aleksic; Dokovic; Palic; Stojanovic; Fitoterapia; vol. 78; nb. 7-8; (2007); p. 565 - 570, View in Reaxys 4 of 15

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Pseudomonas aeruginosa ATCC 9027

Concentration (Pharmacological Data)

1.7 μg/disk

Kind of Dosing (Pharmacological Data)

dilution in ether

Method (Pharmacological Data)

disk diffusion method according to NCCLS; plates after standing at 4 deg C for 2 h incubated at 37 deg C for 24 h

Further Details (Pharmacological Data)

neomicin, gentamicin (30 μg/disk) as positive control, Et2O as negative control

Results

growth inhibition zone (in mm, including paper disk diameter of 6 mm): 33 (neomicin: 14, gentamicin: 15)

Radulovic; Misic; Aleksic; Dokovic; Palic; Stojanovic; Fitoterapia; vol. 78; nb. 7-8; (2007); p. 565 - 570, View in Reaxys 5 of 15

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Salmonella enteritidis ATCC 13076

Concentration (Pharmacological Data)

1.7 μg/disk

Kind of Dosing (Pharmacological Data)

dilution in ether

Method (Pharmacological Data)

disk diffusion method according to NCCLS; plates after standing at 4 deg C for 2 h incubated at 37 deg C for 24 h

Further Details (Pharmacological Data)

neomicin, gentamicin (30 μg/disk) as positive control, Et2O as negative control

Results

growth inhibition zone (in mm, including paper disk diameter of 6 mm): 35 (neomicin: 20, gentamicin: 14)

Radulovic; Misic; Aleksic; Dokovic; Palic; Stojanovic; Fitoterapia; vol. 78; nb. 7-8; (2007); p. 565 - 570, View in Reaxys 6 of 15

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Staphylococcus aureus ATCC 6538

Concentration (Pharmacological Data)

1.7 μg/disk

Kind of Dosing (Pharmacological Data)

dilution in ether

Method (Pharmacological Data)

disk diffusion method according to NCCLS; plates after standing at 4 deg C for 2 h incubated at 37 deg C for 24 h

Further Details (Pharmacological Data)

neomicin, gentamicin (30 μg/disk) as positive control, Et2O as negative control

Results

growth inhibition zone (in mm, including paper disk diameter of 6 mm): 37 (neomicin: 14, gentamicin: 17)

Radulovic; Misic; Aleksic; Dokovic; Palic; Stojanovic; Fitoterapia; vol. 78; nb. 7-8; (2007); p. 565 - 570, View in Reaxys

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7 of 15

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Aspergillus niger ATCC 16404

Concentration (Pharmacological Data)

1.7 μg/disk

Kind of Dosing (Pharmacological Data)

dilution in ether

Method (Pharmacological Data)

disk diffusion method according to NCCLS; plates after standing at 4 deg C for 2 h incubated at 30 deg C for 48 h

Further Details (Pharmacological Data)

nystatine (30 μg/disk) as positive control, Et2O as negative control

Results

growth inhibition zone (in mm, including paper disk diameter of 6 mm): 39 (nystatine: 17)

Radulovic; Misic; Aleksic; Dokovic; Palic; Stojanovic; Fitoterapia; vol. 78; nb. 7-8; (2007); p. 565 - 570, View in Reaxys 8 of 15

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida albicans ATCC 10231

Concentration (Pharmacological Data)

1.7 μg/disk

Kind of Dosing (Pharmacological Data)

dilution in ether

Method (Pharmacological Data)

disk diffusion method according to NCCLS; plates after standing at 4 deg C for 2 h incubated at 30 deg C for 48 h

Further Details (Pharmacological Data)

nystatine (30 μg/disk) as positive control, Et2O as negative control

Results

growth inhibition zone (in mm, including paper disk diameter of 6 mm): 40 (nystatine: 18)

Radulovic; Misic; Aleksic; Dokovic; Palic; Stojanovic; Fitoterapia; vol. 78; nb. 7-8; (2007); p. 565 - 570, View in Reaxys 9 of 15

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Escherichia coli 95

Concentration (Pharmacological Data)

0.009 - 18 g/l

Method (Pharmacological Data)

broth microdilution susceptibility assay recommended by NCCLS; plates incubated at 37 deg C for 24 h

Further Details (Pharmacological Data)

reference: amikacin (MIC = 2.00 μg/ml)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

0.017 g/l

Radulovic; Misic; Aleksic; Dokovic; Palic; Stojanovic; Fitoterapia; vol. 78; nb. 7-8; (2007); p. 565 - 570, View in Reaxys 10 of 15

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Klebsiella pneumoniae ATCC 10031

Concentration (Pharmacological Data)

0.009 - 18 g/l

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Method (Pharmacological Data)

broth microdilution susceptibility assay recommended by NCCLS; plates incubated at 37 deg C for 24 h

Further Details (Pharmacological Data)

reference: amikacin (MIC = 2.00 μg/ml)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

0.017 g/l

Radulovic; Misic; Aleksic; Dokovic; Palic; Stojanovic; Fitoterapia; vol. 78; nb. 7-8; (2007); p. 565 - 570, View in Reaxys 11 of 15

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Pseudomonas aeruginosa ATCC 9027

Concentration (Pharmacological Data)

0.009 - 18 g/l

Method (Pharmacological Data)

broth microdilution susceptibility assay recommended by NCCLS; plates incubated at 37 deg C for 24 h

Further Details (Pharmacological Data)

reference: amikacin (MIC = 1.00 μg/ml)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

0.035 g/l

Radulovic; Misic; Aleksic; Dokovic; Palic; Stojanovic; Fitoterapia; vol. 78; nb. 7-8; (2007); p. 565 - 570, View in Reaxys 12 of 15

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Salmonella enteritidis ATCC 13076

Concentration (Pharmacological Data)

0.009 - 18 g/l

Method (Pharmacological Data)

broth microdilution susceptibility assay recommended by NCCLS; plates incubated at 37 deg C for 24 h

Further Details (Pharmacological Data)

reference: amikacin (MIC = 4.50 μg/ml)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

0.035 g/l

Radulovic; Misic; Aleksic; Dokovic; Palic; Stojanovic; Fitoterapia; vol. 78; nb. 7-8; (2007); p. 565 - 570, View in Reaxys 13 of 15

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Staphylococcus aureus ATCC 6538

Concentration (Pharmacological Data)

0.009 - 18 g/l

Method (Pharmacological Data)

broth microdilution susceptibility assay recommended by NCCLS; plates incubated at 37 deg C for 24 h

Further Details (Pharmacological Data)

reference: amikacin (MIC = 2.00 μg/ml)

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Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

0.017 g/l

Radulovic; Misic; Aleksic; Dokovic; Palic; Stojanovic; Fitoterapia; vol. 78; nb. 7-8; (2007); p. 565 - 570, View in Reaxys 14 of 15

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Aspergillus niger ATCC 16404

Concentration (Pharmacological Data)

0.009 - 18 g/l

Method (Pharmacological Data)

broth microdilution susceptibility assay recommended by NCCLS; plates incubated at 30 deg C for 48 h

Further Details (Pharmacological Data)

reference: bifonazole (MIC = 9.00 μg/ml)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

0.009 g/l

Radulovic; Misic; Aleksic; Dokovic; Palic; Stojanovic; Fitoterapia; vol. 78; nb. 7-8; (2007); p. 565 - 570, View in Reaxys 15 of 15

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida albicans ATCC 10231

Concentration (Pharmacological Data)

0.009 - 18 g/l

Method (Pharmacological Data)

broth microdilution susceptibility assay recommended by NCCLS; plates incubated at 30 deg C for 48 h

Further Details (Pharmacological Data)

reference: bifonazole (MIC = 32.00 μg/ml)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

0.009 g/l

Radulovic; Misic; Aleksic; Dokovic; Palic; Stojanovic; Fitoterapia; vol. 78; nb. 7-8; (2007); p. 565 - 570, View in Reaxys Isolation from Natural Product (1) Isolation from References Natural Product Filipendula vulga- Radulovic; Misic; Aleksic; Dokovic; Palic; Stojanovic; Fitoterapia; vol. 78; nb. 7-8; (2007); p. 565 - 570, ris (syn. FilipenView in Reaxys dula hexapetala Gilib. ex Maxim.) (Rosaceae), leaves, collected from Mountain Suva planina, at 1440 m, Devojacki grob, nearby Nis, Southern Serbia

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Reaxys ID 11345238 View in Reaxys

236/383 Chemical Name: Moringa oleifera, leaves; steam extract of; essential oil Type of Substance: mixture (composition partially given) Composition: Comp. Name: toluene; 1-tert-butyl-2,4-cyclopentadiene; benzaldehyde; 5-methyl-2-furancarboxaldehyde; phenylacetaldehyde; 2,5-dimethyl-3-ethyl-pyrazine; N-undecane; benzonitrile; 2,2,6-trimethyl-cyclohexane-1,4-dione; 2,2,4trimethyl-pentanediol; 1,1-dimethyl-1-(4-methylcyclohex-3-enyl)methanol; 2,6,6-trimethylcyclohexa-1,3-dienecarbaldehyde; N-dodecane; indole; n-tridecane; 1,1,6-trimethyl-1,2-dihydronaphthalene; n-tetradec-1l-ene; 2-t-butyl-1,4-dimethoxybenzene; 6,10-dimethyl-undeca-5,9-dien-2-one; 4,6-dimethyldodecane; 3,3,5,6-tetramethyl-1-indanone; naphthalene, 2,3,6-trimethyl-; 1-[2,3,6-trimethyl-phenyl]-2-butanone; n-pentadecane; 1-[2,3,6-trimethyl-phenyl]-3-buten-2-one; isolongifolene; hexadecanoic acid methyl ester; hexadecanoic acid; 3,7,11,15-tetramethyl-2-hexadecen-1-ol; α-octadecene; 1-pentadecene; 10methyleicosane; n-heneicosane Composition: Comp. Conc.: 0.03 percent; 0.07 percent; 0.55 percent; 0.27 percent; 2.16 percent; 0.12 percent; 0.12 percent; 1.10 percent; 0.05 percent; 0.09 percent; 0.08 percent; 0.23 percent; 0.05 percent; 1.20 percent; 0.16 percent; 0.41 percent; 0.12 percent; 0.39 percent; 0.26 percent; 0.29 percent; 0.23 percent; 0.37 percent; 3.44 percent; 0.24 percent; 0.75 percent; 0.56 percent; 0.08 percent; 1.08 percent; 7.66 percent; 0.28 percent; 0.41 percent; 1.45 percent; 17.41 percent Note:

No Structure

Pharmacological Data (5) 1 of 5

Comment (Pharmacological Data)

Bioactivities present

Patent; Academia Sinica; US2007/264366; (2007); (A1) English, View in Reaxys 2 of 5

Effect (Pharmacological Data)

anti-fungal

Species or Test-System (Pharmacological Data)

dermatophytes of Trichophyton rubrum fungi

Method (Pharmacological Data)

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and analyses were conducted as previously described (Brophy, 1991) for essential oil collection. About 16.9 g (yield=0.24percent) of a clear brown essential oil was finally obtained from 7.04 kg of washed and air-dried M. oleifera leaves. A total amount of 500 mg of essential oil was collected. The oil was then chromatographically separated over a silica gel column (230-400 mesh, Merck) and eluted by n-hexane and diethyl ether to yield a hydrogenated fraction (named as EHF) and an oxygenated fraction (named as EOF), respectively. The EOF fraction was used in the following experiments. 1.4 Extractions of Seed and Leaf. About 1 kg of M. oleifera seeds that had been powdered was extracted with one liter of 70percent EtOH (repeated 5 times) and incubated for 15 days at room temperature. The yield was about 64 g per 1000 g of seed weight. 10 g of seed extract was resuspended in 250 ml of 70percent EtOH and then diluted with 750 m1 water. The solution was extracted (or partitioned) three times serially with n-hexane, ethylacetic acid and then n-butanol. These organic solvent extracts were then completely dried under reduced pressure. The dried sub-fractions were: seed hexane fraction (SHF), seed ethylacetic fraction (SEF), seed butanol fraction (SBF) and seed water fraction (SWF). Washed, air-dried M. oleifera leaf powder (1 kg) was extracted using a similar procedure as described above for see Results

Minimum inhibitory concentration (MIC), mg/ml: 1.6

Location

Page/Page column 3; 5

Patent; Academia Sinica; US2007/264366; (2007); (A1) English, View in Reaxys 3 of 5

Effect (Pharmacological Data)

anti-fungal

Species or Test-System (Pharmacological Data)

dermatophytes of Tricophyton mentagrophytes fungi

Method (Pharmacological Data)

1. Materials and Methods 1.1 Materials and Fungal Strains. M. oleifera was grown and collected from Taichung, Taiwan. The seeds were de-hulled and the seed kernels dried at 100° C. for 24 h before extraction. The leaves were freshly harvested from M. oleifera trees of at least one-year-old and immediately air-dried. All materials were lyophilized and powdered before experiments. The dermatophytes used in this study were obtained from the Food Industry Research and Development Institute (FIRDI) in Taiwan. Trichophyton rubrum (BCRC 32805), Trichophyton mentagrophytes (BCRC 32066), Epidermophyton floccosum (BCRC 30531) and Microsporum canis (BCRC 30541) were maintained by monthly sub-culturing on Sabouraud dextrose agar (SDA) at 28° C. 1.2 Anti-Fungal Assays The anti-fungal assays followed the protocol (document M38-A) of The National Committee for Clinical Laboratory Standards (NCCLS) in the USA. The protocol is a standard method for broth dilution anti-fungal susceptibility testing of filamentous fungi. 100.x. of the drug (such as ketoconozole; the MICs of this agent tested on the fungi described above were from 0.125 μg/ml to 12.5 μg/ml ) used for the control experiment. The samples (crude extracts and fractions) were stocked in solvent DMSO in which the final concentrations of DMSO were less than 1percent in the sample solution. The sample solution was further diluted to 1:10 with RPMI164O medium prior to testing. Each sample was then 1:2 diluted and divided into 10 tubes. The four strains of fungi used in this experiment were Trichophyton rubrum, Trichophyton mentagrophytes, Epidermophyton floccosum and Microsporum canis. They were grown to 104 CFU per ml and then co-incubated with crude extract or essential oil samples for 72 hours at 28° C. The anti-fungal agent, ketoconazole, was used as a positive control. Numerical scores (4, no reduction in growth; 3, a slight reduction in growth or approximately 75percent the growth of the growth control; 2, a prominent reduction in growth or approximately 50percent the growth of the growth control; 1, a slight growth or an approximately only 25percent growth relative to the growth control; 0, absence of growth) were assigned to all the sample tubes and used to indicate the amount of growth. The minimal inhibitory concentration (MIC), which is defined as the lowest concentration of an anti-microbial agent preventing the visible growth of a microorganism in an agar or broth dilution susceptibility test (numerical score 0), was determined for each test sample. 1.3 Extraction of Essential Oil. Steam distillation and analyses were conducted as previously described (Brophy, 1991) for essential oil collection. About 16.9 g (yield=0.24percent) of a clear brown essential oil was finally obtained from 7.04 kg of washed and air-dried M. oleifera leaves. A total amount of 500 mg of essential oil was collected. The oil was then chromatographically separated over a silica gel column (230-400 mesh, Merck) and eluted by n-hexane and diethyl ether to yield a hydrogenated fraction (named as EHF) and an oxygenated fraction (named as EOF), respectively. The EOF fraction was used in the following experiments. 1.4 Extractions of Seed and Leaf. About 1 kg of M. oleifera seeds that had been powdered was extracted with one liter of 70percent EtOH (repeated 5 times) and incubated for 15 days at room temperature. The yield was about 64 g per 1000 g of seed weight. 10 g of seed extract was resuspended in 250 ml of 70percent EtOH and then diluted with 750 m1 water. The solution was extracted (or partitioned) three times serially with n-hexane, ethylacetic acid and then

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n-butanol. These organic solvent extracts were then completely dried under reduced pressure. The dried sub-fractions were: seed hexane fraction (SHF), seed ethylacetic fraction (SEF), seed butanol fraction (SBF) and seed water fraction (SWF). Washed, air-dried M. oleifera leaf powder (1 kg) was extracted using a similar procedure as described above for see Results

Minimum inhibitory concentration (MIC), mg/ml: 0.8

Location

Page/Page column 3; 5

Patent; Academia Sinica; US2007/264366; (2007); (A1) English, View in Reaxys 4 of 5

Effect (Pharmacological Data)

anti-fungal

Species or Test-System (Pharmacological Data)

dermatophytes of Epidermophyton floccusum fungi

Method (Pharmacological Data)

Results

Minimum inhibitory concentration (MIC), mg/ml: 0.2

Location

Page/Page column 3; 5

Patent; Academia Sinica; US2007/264366; (2007); (A1) English, View in Reaxys

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5 of 5

Effect (Pharmacological Data)

anti-fungal

Species or Test-System (Pharmacological Data)

dermatophytes of Microsporum canis fungi

Method (Pharmacological Data)

Results

Minimum inhibitory concentration (MIC), mg/ml: 0.4

Location

Page/Page column 3; 5

Patent; Academia Sinica; US2007/264366; (2007); (A1) English, View in Reaxys Isolation from Natural Product (1) Isolation from References Natural Product Moringa oleifera leaves

Patent; Academia Sinica; US2007/264366; (2007); (A1) English, View in Reaxys

Reaxys ID 11345285 View in Reaxys

237/383

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Type of Substance: mixture (composition completely given) Composition: Comp. Name: acrylic acid; acetic acid; water; formic acid; formaldehyd; acrolein; propionic acid; furfural; 2propenyl acrylate; Ameisensaeureallylester; benzaldehyde; maleic anhydride; benzoic acid; phthalic anhydride; carbon dioxide; carbon monoxide; propane; propene; oxygen; nitrogen Composition: Comp. Conc.: 11.8201 percent; 0.2685 percent; 5.2103 percent; 0.0279 percent; 0.0989 percent; 0.1472 percent; 0.0028 percent; 0.0033 percent; 0.0014 percent; 0.0005 percent; 0.0038 percent; 0.1352 percent; 0.0113 percent; 0.0147 percent; 1.8042 percent; 0.5898 percent; 0.5519 percent; 0.2693 percent; 4.0253 percent; 75.0145 percent Note:

No Structure

Reaxys ID 11345325 View in Reaxys

238/383 Type of Substance: polymer (monomers given) Composition: Comp. Name: acrylic acid; acetic acid; water; formic acid; formaldehyd; acrolein; propionic acid; furfural; 2propenyl acrylate; Ameisensaeureallylester; benzaldehyde; maleic anhydride; 1,3-allenedicarboxylic acid; (10H)-phenothiazine; 4-methoxy-phenol; oxygen Composition: Comp. Conc.: 90.8894 percent; 0.4500 percent; 1.2067 percent; 0.0133 percent; 0.0015 percent; 0.0093 percent; 0.0649 percent; 2.9306 percent; 0.0027 percent; 0.0001 percent; 3.2064 percent; 0.5816 percent; 0.6131 percent; 0.0120 percent; 0.0180 percent; 0.0003 percent Note:

No Structure

Reaxys ID 11345728 View in Reaxys

239/383 Type of Substance: polymer (monomers given) Composition: Comp. Name: acrylic acid; acetic acid; water; propionic acid; furfural; maleic anhydride; 1,3-allenedicarboxylic acid; 4-methoxy-phenol; benzaldehyde Composition: Comp. Conc.: 99.8331 percent; 0.0947 percent; 0.0332 percent; 0.0206 percent; 0.0014 percent; 0.0003 percent; 0.0003 percent; 0.0150 percent; 0.0015 percent Note:

No Structure

Reaxys ID 11352878 View in Reaxys

240/383 Type of Substance: mixture (composition completely given) Composition: Comp. Name: acrylic acid; acetic acid; water; 1,2-dimethylethane; 2-methyl propane; formic acid; formaldehyd; acrolein; propionic acid; 2-methyl-2-propenoic acid; furfural; benzaldehyde; maleic anhydride; propane; propene; ethene; ethane; nitrogen; oxygen; carbon dioxide; hydrogen; carbon monoxide Composition: Comp. Conc.: 5.52 vol percent; 0.11 vol percent; 9.44 vol percent; 0.0003 vol percent; 0.0047 vol percent; 0.0063 vol percent; 0.044 vol percent; 0.025 vol percent; 0.0029 vol percent; 0.0002 vol percent; 0.0017 vol percent; 0.0008 vol percent; 0.043 vol percent; 26.47 vol percent; 0.19 vol percent; 0.034 vol percent; 0.12 vol percent; 51.89 vol percent; 3 vol percent; 1.6 vol percent; 0.09 vol percent; 0.39 vol percent Note:

No Structure

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Reaxys ID 11353135 View in Reaxys

241/383 Chemical Name: fluid F Type of Substance: mixture (composition completely given) Composition: Comp. Name: biphenyl; phthalic acid dimethyl ester; β-acryloyloxy-propionic acid; acrylic acid; water; acetic acid; formic acid; propionic acid; (10H)-phenothiazine; phthalic anhydride; benzoic acid; maleic anhydride; benzaldehyde; furfural Composition: Comp. Conc.: 50 - 75 weight percent; 10 - 25 weight percent; 0.2 - 3 weight percent; 15 - 35 weight percent; 0.07 - 0.2 weight percent; 0.01 - 0.2 weight percent; 0.001 0.02 weight percent; 0.001 - 0.02 weight percent; 0.01 - 0.1 weight percent; 0.1 - 1 weight percent; 0.2 - 2 weight percent; 0.1 - 2 weight percent; 0.1 - 1 weight percent; 0.01 - 0.05 weight percent Note:

No Structure

Reaxys ID 11353154 View in Reaxys

242/383 Chemical Name: benzaldehyde; decanal; 1,4-dichlorobenzene; dihydromyrcenol; dodecanal; 2-ethylhexanol; geranylacetone; heptadecene; hexadecane; hexanal; indole; α-isomethylionone; limonene; linalool; menthol; 6-methyl-5-hepten-2-one; naphthalene; nonanal; (E)-2-nonenal; octanal; octanoic acid; pentadecane; undecane; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: hexanal; benzaldehyde; 6-methyl-hept-5-en-2-one; Caprylic Aldehyde; para-dichlorobenzene; 2-ethyl-n-hexanol; (R)-(+)-limonene; 1,1,5-trimethyl-6-heptenol; pelargonaldehyde; 3,7-Dimethyl-1.6-octadien-3-ol; N-undecane; trans-2-nonenal; octanoic acid; 4-isopropyl-1-methylcyclohexan-3-ol; naphthalene; Decanaldehyde; indole; 1-dodecanal; 6,10-dimethyl-undeca-5,9-dien-2-one; n-pentadecane; α-n-hexadecene; 3-methyl-4-(2,6,6-trimethylcyclohex-2-enyl)-but-3en-2-one Composition: Comp. Conc.: ~ 0.001 mg; ~ 0.02 mg; ~ 0.05 mg; ~ 0.01 mg; ~ 0.001 mg; ~ 0.010 mg; ~ 0.015 mg; ~ 0.001 mg; ~ 0.160 mg; ~ 0.020 mg; ~ 0.001 mg; ~ 0.020 mg; ~ 0.001 mg; ~ 0.040 mg; ~ 0.015 mg; ~ 0.040 mg; ~ 0.015 mg; ~ 0.015 mg; ~ 0.140 mg; ~ 0.090 mg; ~ 0.100 mg; ~ 0.350 mg Note:

No Structure

Pharmacological Data (2) 1 of 2

Comment (Pharmacological Data)

Bioactivities present

Patent; THE UNIVERSITY COURT OF THE UNIVERSITY OF ABERDEEN; ROTHAMSTED RESEARCH LIMITED; PICKETT, John, Anthony; LOGAN, James, George; BIRKETT, Michael, Alexander; MORDUE, Anne, Jennifer; WO2007/99347; (2007); (A2) English, View in Reaxys 2 of 2

Effect (Pharmacological Data)

attractant

Species or Test-System (Pharmacological Data)

Aedes aegypti mosquitoe

Sex

female

Method (Pharmacological Data)

Example 3 - confirmation of validity of volatile chemicals from volunteersThe volatiles were extracted from the polymer and assayed again using the Y-tube olfactometer against an air control and standard volunteer (Y01), all with added CO2 (Fig. 2). For the first time, volatile extracts of human volunteers were shown to exhibit similar attractiveness or unattractiveness to the direct human skin emanations, with extracts from the standard (Y01), X04, X07 and X09 being significantly attractive, and those from X06, Y04, Y05 and Y07 as unattractive as the air control.

Results

proportion of insects recorded upwind in the Y-tube ~ 0.47 - ~ 0.7 (control ~ 0.3, hand of standart attractive volunteer ~ 0.6), proportion of insects recorded in the 'test' arm of the Y-

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tube ~ 0.65 - ~ 0.88 (control ~ 0.5, hand of standart attractive volunteer ~ 0.85); results are shown in fig. 2 Location

Page/Page column 15

Comment (Pharmacological Data)

potential area of application: agro

Reaxys ID 11353158 View in Reaxys

243/383 Chemical Name: benzaldehyde; decanal; 1,4-dichlorobenzene; dihydromyrcenol; dodecanal; 2-ethylhexanol; geranylacetone; heptadecene; hexadecane; hexanal; indole; α-isomethylionone; limonene; linalool; menthol; 6-methyl-5-hepten-2-one; naphthalene; nonanal; octanal; octanoic acid; pentadecane; undecane; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: hexanal; benzaldehyde; 6-methyl-hept-5-en-2-one; Caprylic Aldehyde; para-dichlorobenzene; 2-ethyl-n-hexanol; (R)-(+)-limonene; 1,1,5-trimethyl-6-heptenol; pelargonaldehyde; 3,7-Dimethyl-1.6-octadien-3-ol; N-undecane; octanoic acid; 4-isopropyl-1-methylcyclohexan-3-ol; naphthalene; Decanaldehyde; indole; 1-dodecanal; 6,10-dimethyl-undeca-5,9-dien-2-one; n-pentadecane; α-n-hexadecene; 3-methyl-4-(2,6,6-trimethylcyclohex-2-enyl)-but-3-en-2-one Composition: Comp. Conc.: ~ 0.001 mg; ~ 0.210 mg; ~ 0.330 mg; ~ 0.100 mg; ~ 0.010 mg; ~ 0.070 mg; ~ 0.050 mg; ~ 0.050 mg; ~ 0.600 mg; ~ 0.050 mg; ~ 0.015 mg; ~ 0.005 mg; ~ 0.240 mg; ~ 0.220 mg; ~ 0.320 mg; ~ 0.010 mg; ~ 0.010 mg; ~ 0.240 mg; ~ 0.150 mg; ~ 0.180 mg; ~ 0.220 mg Note:

No Structure

Pharmacological Data (2) 1 of 2

Comment (Pharmacological Data)

Bioactivities present

Effect (Pharmacological Data)

attractant

Species or Test-System (Pharmacological Data)

Aedes aegypti mosquitoe

Sex

female

Method (Pharmacological Data)

Location

Page/Page column 15

Comment (Pharmacological Data)

potential area of application: agro; No effect

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Reaxys ID 11353295 View in Reaxys

244/383 Chemical Name: acrylic acid; acrylic acid dimer; benzaldehyde; furfural; maleic acid; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: acrylic acid; β-acryloyloxy-propionic acid; maleic anhydride; furfural; benzaldehyde Composition: Comp. Conc.: 98.5 weight percent; 0.3 weight percent; 0.27 weight percent; 0.02 weight percent; 0.004 weight percent Note:

No Structure

Reaxys ID 11353329 View in Reaxys

245/383 Chemical Name: red berries fragrance Type of Substance: mixture (composition completely given) Composition: Comp. Name: allyl hexanoate; allyl pentyloxyacetate; benzaldehyde; piperonal; 2-(1,1-dimethylethyl)cyclohexyl ethanoate; para-tert-butylcyclohexyl acetate; cyclohexyl phenyl acetonitrile; 1-(2,6,6-trimethyl-2-cyclohexene-1-yl)-but-2ene-1-one; Decanaldehyde; 1,1,5-trimethyl-6-heptenol; 5-npentyl-2,3-dihydro-2-furanone; 2,4-dimethyl-3-cyclohexene-1carboxaldehyde; lemonile; 3,7-dimethyl-nona-1,6-dien-3-ol; 4oxa-1,7-heptanediol; α,α-dimethyl phenethyl butyrate; 1,2,3a, 4,5,5a,6,7,8,9,9a,9b-dodecahydro-3a,6,6,9a-tetramethylnaphtho[2,1-b]furan; ethyl acetate; ethyl acetoacetate; ethyl (2RS, 3SR)-3-methylpropanoate; ethyl 2-ethyl-6,6-dimethylcyclohex-2-ene-1-carboxylate; ethyl oenanthate; 3-ethoxy-2-methyl-4H-pyran-4-one; Ethyl 2-methylbutyrate; (6E/Z)-6-ethyl-3methyloct-6-en-1-ol; ethyl beta-methyl-beta-phenylglycidate; trans-8-ethyl-1-oxaspiro[4.5]decan-2-one; 3-Ethoxy-4-hydroxybenzaldehyde; n-hexyl salicylate; 1-(4-hydroxy-phenyl)-butan-3one; 4-(2,6,6-trimethyl-1-cyclohexenyl-1-yl)-3-buten-2-one; isopentyl acetate; 1-(1,2,3,4,5,6,7,8-octahydro-2,3,8,8-tetramethyl-2-naphthalenyl)ethanone; (-)-menthol; 3a,4,5,6,7,7a-hexahydro-1H-inden-5-yl acetate; 4-methoxy-benzaldehyde; 1-(2-methoxy-phenyl)-butan-2-one; 2-amino-benzoic acid methyl ester; 4-methyl-3-decen-5-ol; methyl dihydrojasmonate; 2-methyl-3(para-isopropylphenyl)-propionaldehyde; (E)-methyl octa-4,7-dienoate; nirvanolide; 2-phenoxyethyl isobutyrate; 2-phenyl-ethanol; 1-acetyloxyethylbenzene; 3-methyl-but-2-en-1-yl acetate; 1-(2,6,6-trimethylcyclohex-2-enyl)hepta-1,6-dien-3-one; 5-heptyl-dihydro-furan-2-one; 2-(3',3'dimethylcyclohexyl)-2,5-dimethyl-2,5-dihydrofuran; citric acid triethyl ester; diethyl benzenedicarboxylate; cis-2-methyl-4-propyl-1,3-oxathiane; 2,4,4,7-tetramethylnona-6,8-dien-3-one oxime; benzyl dodecanoate Composition: Comp. Conc.: 0.4 g; 0.5 g; 2.0 g; 6.0 g; 70.0 g; 1.0 g; 5.0 g; 1.0 g; 0.6 g; 15.0 g; 10.0 g; 4.0 g; 0.2 g; 60.0 g; 57.91 g; 3.0 g; 0.1 g; 1.0 g; 1.0 g; 0.2 g; 5.0 g; 1.0 g; 0.1 g; 2.0 g; 5.0 g; 7.0 g; 0.02 g; 0.05 g; 140.0 g; 70.0 g; 28.0 g; 5.0 g; 50.0 g; 0.5 g; 5.0 g; 0.50 g; 2.0 g; 0.2 g; 0.2 g; 40 g; 1.3 g; 0.3 g; 5.0 g; 243.0 g; 30.0 g; 2.0 g; 0.3 g; 0.05 g; 5.0 g; 10.0 g; 1.98 g; 100.0 g; 0.045 g; 0.005 g; 0.495 g Note:

No Structure

Use (1) Use Pattern

References

Fragrance

Patent; GIVAUDAN SA; WO2005/87756; (2005); (A1) English, View in Reaxys

Reaxys ID 11354336 View in Reaxys

246/383

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Chemical Name: allyl caproate; amyl acetate; amyl butyrate; benzaldehyde; ethyl butyrate; n-heptyl aldehyde; hexadecanal; trans-2-hexenal; trans-2-cis-6-nonadienal; vanillin; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: trans,cis-2,6-nonadienal; heptanal; 3-propylacrolein; allyl hexanoate; palmitic aldehyde; vanillin; pentyl butanoate; ethyl (2RS,3SR)-3-methylpropanoate; anhydrous amyl acetate; benzaldehyde Composition: Comp. Conc.: 0.02 weight percent; 0.10 weight percent; 0.20 weight percent; 0.50 weight percent; 3.10 weight percent; 5.00 weight percent; 6.00 weight percent; 10.00 weight percent; 15.00 weight percent; 60.01 weight percent Note:

No Structure

Use (1) Use Pattern

References

reduction in odor Patent; Ronyak, Alan Jeffrey; EP1235768; (2005); (B1) English, View in Reaxys being given off by the asphalt by the fuel oil

Reaxys ID 11357231 View in Reaxys

247/383 Type of Substance: mixture (composition completely given) Composition: Comp. Name: benzaldehyde; phenoxy ethanol Composition: Comp. Conc.: 0.1 weight percent; 0.5 weight percent Note:

No Structure

Pharmacological Data (2) 1 of 2

Comment (Pharmacological Data)

Bioactivities present

Patent; GIVAUDAN SA; WO2007/71089; (2007); (A1) English, View in Reaxys 2 of 2

Effect (Pharmacological Data)

sporicidal

Species or Test-System (Pharmacological Data)

ATCC 16404 of Aspergillus niger

Method (Pharmacological Data)

Example 2Sporicidal effect of test compounds and preservatives in a cosmetic creamA cosmetic cream (pH 5,5) for application to the human skin is formulated as follows (in percent w/w):Glyceryl-monostearate 3Glycerine 5Xanthan gum 0.25Stearic acid 7 Sweet almond oil 4Glyceryl dilaurate 1Cetyl-stearyl-alcohol 2L- Arginine 0.5Water add 100Glyceryl-monostearate, Sweet almond oil, Cetyl-stearyl-alcohol and Glyceryl dilaurate are melted at 8O0C.Xanthan gum is dispersed into glycerine. Arginine is dissolved in water and heated to 75°C. The Xanthan gum- glycerin suspension is added to the heated water phase, the heated oil phase is added and the suspension is stirred at 300 rpm for 10 min whilst being cooled down slowly. Finally, a homogeneous emulsion is made with a high speed homogenizer at 5000 rpm,Test samples of cream contain different amounts of preservatives and/or preservative enhancer. The preservative and preservative enhancer is added to an aliquot of 10 g of the cream in 50 ml tubes to a concentration (w/w) of 0.1-0.5percent as shown in the table below. After addition of the preservative/preservative enhancer, the cream is thoroughly mixed to achieve a homogeneous distribution.After 1 - 3 days of equilibration of the cream (storage at room temperature to achieve a homogenous partitioning of compounds between oil and water phase), to each sample 100 μl of a spore suspension of Aspergillus niger ATCC 16404 containing 3 x 107 spores / ml (prepared as described in example 1) is added. After regular test intervals, samples of 1 g cream are removed and added to 20 ml of a neutralizer solution containing 0.2percent lecithin, 2 percent Tween 80 and 0.5percent NaCI. These dilutions are vigorously shaken for 10 min until the cream is dissolved, and then aliquots of this solution are spread plated on potato dextrose agar containing 0.2percent Tween 80. After 48 h to 72 h the number of surviving colony forming units (and therefore surviving spores) are counted. Table 2 shows the effects of test compounds combined with phenoxyethanolTable 2 Sporicidal effect of cream samples with test compounds and phenoxyethanolNot all compounds of similar structure show the enhancing effect: Mefranal and 9-decenol (the compounds which have a sporicidal effect when used on their own in water at 0.1percent), do not show an enhancing ef-

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fect in the cosmetic cream in presence of phenoxyethanol, even at 0.2percent concentration of Mefranal or 9-decenol.Surprisingly, though 4-hydroxybenzaldehyde and 4-methoxybenzaldehyde show no significant sporicidal effect in water, these and several other test compounds show an excellent enhancing activity in cream at 0.1percent concentration (complete killing of spores within 7 days). Results

title compound showed a significant sporicidal effect at a reduction factor of >737 in cosmetic cream

Location

Page/Page column 13-14

Patent; GIVAUDAN SA; WO2007/71089; (2007); (A1) English, View in Reaxys

Reaxys ID 11357567 View in Reaxys

248/383 Chemical Name: benzaldehyde; citric acid; disodium EDTA; glycerine; methyl hydrocinnamic aldehyde; PEG-2 oleammonium chloride; peg-40 hydrogenated castor oil; PPG-26-buteth-26; propylene glycol; simethicone; sodium PCA; water; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: castor oil, PEG-40 hydrogenated; PPG-26-buteth-26; benzaldehyde; glycerol; PEG-2 oleammonium chloride; citric acid; Propylene glycol; (ethylenedinitrilo)tetraacetic acid disodium salt; Simethicone; water Composition: Comp. Conc.: 1.35 weight percent; 1.35 weight percent; 0.25 weight percent; 0.20 weight percent; 0.20 weight percent; 0.14 weight percent; 0.10 weight percent; 0.10 weight percent; 0.10 weight percent Note:

No Structure

Use (1) Use Pattern

References

Pre-Treatment Composition

Patent; Savaides, Andrew; Tasker, Rushi; Hier, Jason; Raymond, David; Russell, Jennifer L.; US2007/190007; (2007); (A1) English, View in Reaxys

Reaxys ID 11358070 View in Reaxys

249/383 Type of Substance: mixture (composition partially given) Composition: Comp. Name: acrylic acid; acetic acid; propionic acid; furfural; benzaldehyde; cis-maleic acid; 2-propenyl acrylate; water Composition: Comp. Conc.: 96.43 weight percent; 0.84 weight percent; 0.41 weight percent; 0.22 weight percent; 1.43 weight percent Note:

No Structure

Reaxys ID 11366730 View in Reaxys

250/383 Type of Substance: mixture (composition completely given) Composition: Comp. Name: floral base; 3,7-dimethyl-2,6-octadienal; undecylenealdehyde; benzaldehyde; 3-phenyl-propionaldehyde Composition: Comp. Conc.: 647 g; 170 g; 30 g; 150 g; 3 g Note:

No Structure

Use (1) Use Pattern

References

Scent

Patent; Takasago International Corporation; EP1214879; (2002); (A2) English, View in Reaxys

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Reaxys ID 11373828 View in Reaxys

251/383 Type of Substance: mixture (composition partially given) Composition: Comp. Name: acrylic acid; acetic acid; propionic acid; furfural; benzaldehyde; cis-maleic acid; 2-propenyl acrylate; water Composition: Comp. Conc.: 99.62 weight percent Note:

No Structure

Reaxys ID 11373830 View in Reaxys

252/383 Type of Substance: mixture (composition partially given) Composition: Comp. Name: acrylic acid; acetic acid; propionic acid; furfural; benzaldehyde; cis-maleic acid; 2-propenyl acrylate; water Composition: Comp. Conc.: 99.75 - 99.77 weight percent Note:

No Structure

Reaxys ID 11378240 View in Reaxys

253/383 Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; 3,7-Dimethyl-1.6octadien-3-ol Note:

No Structure Pharmacological Data (2) 1 of 2

Comment (Pharmacological Data)

Bioactivities present

Patent; Landolt, Peter J.; Smithhisler, Connie L.; US2005/31661; (2005); (A1) English, View in Reaxys 2 of 2

Effect (Pharmacological Data)

attractant

Species or Test-System (Pharmacological Data)

Corn earworm moth

Sex

male and female

Method (Pharmacological Data)

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benzyl alcohol, benzyl aldehyde, benzyl acetate, cis jasmone, linalool and phenethyl alcohol. A randomized complete block design was used, with 5 replicate blocks set up. Each block included an unbaited trap as a control. A second comparison of floral compounds was made in the 2001 field season, for attractiveness to corn earworm moths. These chemicals were phenylacetaldehyde, methyl salicylate, racemic limonene, methyl-2-methoxybenzoate, (R)-(?)-alpha pinene, (S)-beta pinene, and ?-myrcene. Five replicate blocks, each including these seven chemical treatments and an unbaited trap as a control, were set up on 3 Jul. 2001 and were maintained until 27 Jul. 2001. Double Component Blends Seven double component tests were conducted. For each two-component combinations, two vials were placed in the bucket of the trap; one vial containing phenylacetaldehyde and the other vial containing the second chemical (excepting the use of septa as dispensers for the third double component test that involved terpenes. Five replicate blocks, each including one of each of the different two-chemical combinations as well as phenylacetaldehyde alone, were set up and were maintained for two weeks. Test 1. Benzyl acetate, benzyl alcohol, benzyl aldehyde, cis-jasmone, linalool, and phenethyl alcohol were tested in combination with phenylacetaldehyde, for evidence of co-attractiveness of these compounds with phenylacetaldehyde. Test 2. Methyl salicylate, racemic limonene, methyl-2-methoxybenzoate, (R)-(+)-alpha pinene, (S)-beta pinene, an Results

effect was observed

Location

Page/Page column 11; 12; 13; 14

Comment (Pharmacological Data)

potential area of application: agro

Patent; Landolt, Peter J.; Smithhisler, Connie L.; US2005/31661; (2005); (A1) English, View in Reaxys

Reaxys ID 11378507 View in Reaxys

254/383 Type of Substance: mixture (composition partially given) Composition: Comp. Name: dihydro-β-ionone; Myristicin; beta-naphthyl methyl ether; benzaldehyde; 2-phenyl-ethanol; (Z)-3,7-dimethylocta-2,6-dien-1-ol; 2-methoxy-4-(2-propenyl)phenol; 2-methoxy-4-(1-propenyl)phenol; n-pentyl salicylate; trans-Caryophyllene; cedryl acetate; cyclohexyl salicylate; 5-octyldihydro-2(3H)-furanone; (E)-3,7-dimethylocta-2,6-dienyl 2aminobenzoate Note:

No Structure

Use (1) Use Pattern

References

fragrance for shampoo

Patent; INTERNATIONAL FLAVORS and FRAGRANCES INC.; EP1520850; (2005); (A2) English, View in Reaxys

Reaxys ID 11378510 View in Reaxys

255/383 Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzyl alcohol; benzaldehyde Note:

No Structure Pharmacological Data (2) 1 of 2

Comment (Pharmacological Data)

Bioactivities present

Patent; Landolt, Peter J.; Smithhisler, Connie L.; US2005/31661; (2005); (A1) English, View in Reaxys 2 of 2

Effect (Pharmacological Data)

attractant

Species or Test-System (Pharmacological Data)

Corn earworm moth

Sex

male and female

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Method (Pharmacological Data)

The following example describes the evaluation of six floral compounds, ?-myrcene, alpha-pinene, beta-pinene, limonene, methyl salicylate, and methyl-2-methoxybenzoate, alone and in various combinations, as attractants for corn earworm moths. Materials and Methods. The Universal Moth Trap (Great Lakes IPM, Vestaburg, Mich.) was used in all tests, with a 6 cm2 piece of Vaportape (Hercon Environmental Inc., Emigsville, Pa.) in each trap bucket to kill captured moths. The trap is an opaque white bucket with a yellow cone and green lid. Traps were hung from stakes in the weedy borders around irrigated fields in the vicinity of sweet corn and alfalfa, near Mattawa, Grant County, Wash. Traps were placed 12 meters apart in a north to south orientation, because of prevailing westerly winds. A randomized complete block design was used, and treatments (trap lures) were randomized each time that traps were checked. Traps were checked twice per week, and insects were placed in pre-labeled plastic bags for transport to the laboratory where they were stored in a freezer until processed. Moths were sorted by sex and identified to species with the aid of a dissecting microscope. ?-Pinene, R-(+)-alpha-pinene, (S)-(?)-limonene, ?-myrcene, phenylacetaldehyde, methyl salicylate, and methyl-2-methoxybenzoate were purchased from Aldrich Chemical Inc. (Milwaukee, Wis.). (R)-(+)-limonene was purchased from Acros Chemical Co. (Milwaukee, Wis.). Unless reported otherwise, polypropylene vials (8 ml) were used as dispensers for release of chemicals tested following the methods of Landolt et al., 2001, supra. Chemicals (5 ml) were pipetted onto cotton in the bottom of the vial. Holes made in the lids (3 mm diameter) permitted the escape of volatilized chemicals from the vials. Vials were suspended with wire near the bottom of the inside of the bucket of the trap. When more than one chemical was used to bait a trap, a separate vial was used for each chemical. Dispensers were replaced every 2 weeks when experiments lasted longer than two weeks. Single Component Floral Lures A During the 2000 field season, seven floral compounds were evaluated for attractiveness to corn earworm moths, testing them as lures in traps. These compounds were phenylacetaldehyde, benzyl alcohol, benzyl aldehyde, benzyl acetate, cis jasmone, linalool and phenethyl alcohol. A randomized complete block design was used, with 5 replicate blocks set up. Each block included an unbaited trap as a control. A second comparison of floral compounds was made in the 2001 field season, for attractiveness to corn earworm moths. These chemicals were phenylacetaldehyde, methyl salicylate, racemic limonene, methyl-2-methoxybenzoate, (R)-(?)-alpha pinene, (S)-beta pinene, and ?-myrcene. Five replicate blocks, each including these seven chemical treatments and an unbaited trap as a control, were set up on 3 Jul. 2001 and were maintained until 27 Jul. 2001. Double Component Blends Seven double component tests were conducted. For each two-component combinations, two vials were placed in the bucket of the trap; one vial containing phenylacetaldehyde and the other vial containing the second chemical (excepting the use of septa as dispensers for the third double component test that involved terpenes. Five replicate blocks, each including one of each of the different two-chemical combinations as well as phenylacetaldehyde alone, were set up and were maintained for two weeks. Test 1. Benzyl acetate, benzyl alcohol, benzyl aldehyde, cis-jasmone, linalool, and phenethyl alcohol were tested in combination with phenylacetaldehyde, for evidence of co-attractiveness of these compounds with phenylacetaldehyde. Test 2. Methyl salicylate, racemic limonene, methyl-2-methoxybenzoate, (R)-(+)-alpha pinene, (S)-beta pinene, an

Results

effect was observed

Location

Page/Page column 11; 12; 13; 14

Comment (Pharmacological Data)

potential area of application: agro

Patent; Landolt, Peter J.; Smithhisler, Connie L.; US2005/31661; (2005); (A1) English, View in Reaxys

Reaxys ID 11378513 View in Reaxys

256/383 Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; 2-phenyl-ethanol Note:

No Structure Pharmacological Data (2) 1 of 2

Comment (Pharmacological Data)

Bioactivities present

Patent; Landolt, Peter J.; Smithhisler, Connie L.; US2005/31661; (2005); (A1) English, View in Reaxys 2 of 2

Effect (Pharmacological Data)

attractant

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Species or Test-System (Pharmacological Data)

Corn earworm moth

Sex

male and female

Method (Pharmacological Data)

Results

effect was observed

Location

Page/Page column 11; 12; 13; 14

Comment (Pharmacological Data)

potential area of application: agro

Patent; Landolt, Peter J.; Smithhisler, Connie L.; US2005/31661; (2005); (A1) English, View in Reaxys

Reaxys ID 11378515 View in Reaxys

257/383 Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; 1,1-dimethoxy-3,7-dimethylocta-2,6-diene Note:

No Structure Pharmacological Data (6)

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1 of 6

Comment (Pharmacological Data)

Bioactivities present

Patent; TAKASAGO INTERNATIONAL CORPORATION; KANG, Raphael, KL.; CILIA, Alba, T.; WO2011/149851; (2011); (A1) English, View in Reaxys 2 of 6

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Enterococcus faecalis ATCC 29212

Kind of Dosing (Pharmacological Data)

concomitant administration; mixing ratio from 1:1; title compounds were administered in vapor phase

Method (Pharmacological Data)

Example 1[0037] Seeded brain heart infusion (BHI) agar plates of Escherichia coliATCC 10536, Salmonella enterica ATCC 133 1, Pseudomonas aeruginosa ATCC 15422, Staphylococcus aureus ATCC 6538, Enterococcus faecalis ATCC 29212, and Enterococcus hirae ATCC 10541 were placed in sealed 7L acrylic boxes and exposed to vapors of trans-2alkenals (C6 to Cn carbon chain length) and mustard essential oil (MEO) binary combinations.[0038] The trans-2-alkenals and MEO were weighed neat into a glass jar which was positioned in the box between the seeded agar plates. The concentration of the single materials and binary combinations introduce in the 7L box were expressed as weight per unit volume of the box (mg L). Several concentrations ranging from 0.5 mg/L to 43 mg/L of the single materials and combinations were tested for each organism. The vapor phase minimum inhibition concentration (MIC) with "no growth" after 3 days of incubation at room temperature. Fractional InhibitionConcentrations (FIC) was determined to evaluate the antibacterial effect of trans-2- alkenals and MEO combinations in the vapor phase based on the following formula:Combined FIC = (MIC of trans-2-alkenalCOmbinaton MIC of trans-2alkenalaione) + (MICOf MEOcombinaton MIC Of MEOaione)[0039] MIC's of the trans-2-alkenalcombination was determined by starting with one-half or one-quarter of the MIC of the trans-2-alkenalaione and one-half or one- quarter of the MIC of the MEOaione for the particular bacteria tested, and steppingNY02:713676.1 12 down the concentration of the aldehyde until the minimum concentration is achieved such that the agar plate showed no bacterial growth (as observed by the naked eye). MIC's of the MEOcom ination was determined by starting with one-half or one-quarter of the MIC of the trans-2-alkenalaione an one-half or one-quarter of the MIC of theEOaione, and stepping down the concentration of the MEO until the minimum concentration is reached such that the agar plate showed no bacterial growth (as observed by the naked eye).[0040] Combined FIC values for trans-2alkenals and MEO combinations are shown below in Table 1. Combinations with combined FIC equal or less than 0.5 are considered to have a strong synergistic effect. Combinations with combined FIC equal to or less than 1, but greater than 0.5 are considered to exhibit synergistic properties.

Location

Page/Page column 20-21

Comment (Pharmacological Data)

No effect

Patent; TAKASAGO INTERNATIONAL CORPORATION; KANG, Raphael, KL.; CILIA, Alba, T.; WO2011/149851; (2011); (A1) English, View in Reaxys 3 of 6

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Enterococcus hirae ATCC 10541

Kind of Dosing (Pharmacological Data)

concomitant administration; mixing ratio from 1:1; title compounds were administered in vapor phase

Method (Pharmacological Data)

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the following formula:Combined FIC = (MIC of trans-2-alkenalCOmbinaton MIC of trans-2alkenalaione) + (MICOf MEOcombinaton MIC Of MEOaione)[0039] MIC's of the trans-2-alkenalcombination was determined by starting with one-half or one-quarter of the MIC of the trans-2-alkenalaione and one-half or one- quarter of the MIC of the MEOaione for the particular bacteria tested, and steppingNY02:713676.1 12 down the concentration of the aldehyde until the minimum concentration is achieved such that the agar plate showed no bacterial growth (as observed by the naked eye). MIC's of the MEOcom ination was determined by starting with one-half or one-quarter of the MIC of the trans-2-alkenalaione an one-half or one-quarter of the MIC of theEOaione, and stepping down the concentration of the MEO until the minimum concentration is reached such that the agar plate showed no bacterial growth (as observed by the naked eye).[0040] Combined FIC values for trans-2alkenals and MEO combinations are shown below in Table 1. Combinations with combined FIC equal or less than 0.5 are considered to have a strong synergistic effect. Combinations with combined FIC equal to or less than 1, but greater than 0.5 are considered to exhibit synergistic properties. Location

Page/Page column 20-21

Comment (Pharmacological Data)

No effect

Patent; TAKASAGO INTERNATIONAL CORPORATION; KANG, Raphael, KL.; CILIA, Alba, T.; WO2011/149851; (2011); (A1) English, View in Reaxys 4 of 6

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Escherichia coli ATCC 10536

Kind of Dosing (Pharmacological Data)

concomitant administration; mixing ratio from 1:1; title compounds were administered in vapor phase

Method (Pharmacological Data)

Location

Page/Page column 20-21

Comment (Pharmacological Data)

No effect

Patent; TAKASAGO INTERNATIONAL CORPORATION; KANG, Raphael, KL.; CILIA, Alba, T.; WO2011/149851; (2011); (A1) English, View in Reaxys 5 of 6

Effect (Pharmacological Data)

antibacterial

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Species or Test-System (Pharmacological Data)

Salmonella enterica ATCC 13311

Kind of Dosing (Pharmacological Data)

concomitant administration; mixing ratio from 1:1; title compounds were administered in vapor phase

Method (Pharmacological Data)

Location

Page/Page column 20-21

Comment (Pharmacological Data)

No effect

Patent; TAKASAGO INTERNATIONAL CORPORATION; KANG, Raphael, KL.; CILIA, Alba, T.; WO2011/149851; (2011); (A1) English, View in Reaxys 6 of 6

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Pseudomonas aeruginosa ATCC 15422

Kind of Dosing (Pharmacological Data)

concomitant administration; mixing ratio from 1:1; title compounds were administered in vapor phase

Method (Pharmacological Data)

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mined by starting with one-half or one-quarter of the MIC of the trans-2-alkenalaione an one-half or one-quarter of the MIC of theEOaione, and stepping down the concentration of the MEO until the minimum concentration is reached such that the agar plate showed no bacterial growth (as observed by the naked eye).[0040] Combined FIC values for trans-2alkenals and MEO combinations are shown below in Table 1. Combinations with combined FIC equal or less than 0.5 are considered to have a strong synergistic effect. Combinations with combined FIC equal to or less than 1, but greater than 0.5 are considered to exhibit synergistic properties. Location

Page/Page column 20-21

Comment (Pharmacological Data)

No effect

Patent; TAKASAGO INTERNATIONAL CORPORATION; KANG, Raphael, KL.; CILIA, Alba, T.; WO2011/149851; (2011); (A1) English, View in Reaxys

Reaxys ID 11399800 View in Reaxys

258/383 Type of Substance: mixture (composition partially given) Composition: Comp. Name: γ-nonalactone; methyl 4-(N-tertbutoxycarbonyl-(5S)-methyl-(2S)-pyrrolidinylmethoxy)benzoate; 2-(4-methylphenyl)-acetaldehyde; ocimene; γ-caprolactone; methyl 3-oxo-2-pentyl-1-cyclopentaneacetate; 3,3,7-trimethyl-1,6-octadiene; 2-phenyl-ethanol; benzyl alcohol; benzaldehyde; indol; 3,7-dimethyl-trans-2,6-octadien-1-ol; 1(1,2,3,4,5,6,7,8-octahydro-2,3,8,8-tetramethyl-2-naphthalenyl)ethanone; galaxolide; (4-methoxyphenyl)methanol; cassis abs.; jasmin abs.; bergamot oil; Linalool oxide; 1,3-diphenylguanidine; Orange oil; Sandanol Note:

No Structure

Pharmacological Data (2) 1 of 2

Comment (Pharmacological Data)

Bioactivities present

Patent; SHISEIDO COMPANY LIMITED; EP1424071; (2004); (A1) English, View in Reaxys 2 of 2

Effect (Pharmacological Data)

sedative

Species or Test-System (Pharmacological Data)

human

Sex

female

Method (Pharmacological Data)

healthy subjects subjected to the aforementioned contingent negative variation test

Results

title subst. had a psycho-sedative effect

Location

Page 9

Patent; SHISEIDO COMPANY LIMITED; EP1424071; (2004); (A1) English, View in Reaxys

Reaxys ID 13282827 View in Reaxys

259/383 Chemical Name: benzaldehyde acetophenone Linear Structure Formula: C7H6O*C8H8O Molecular Formula: C7H6O*C8H8O Molecular Weight: 226.275 InChI Key: PVEOCVBYKIIWGI-UHFFFAOYSA-N Note:

O O

Patent-Specific Data (1) Location in Patent References

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Claim

Patent; Canadian Patents and Development Limited; US4070366; (1978); (A1) English, View in Reaxys

Reaxys ID 13344621 View in Reaxys

260/383 Chemical Name: O-formylbenzenebenzoic acid; benzoyl benzoic acid Linear Structure Formula: C7H6O*C7H6O2 Molecular Formula: C7H6O*C7H6O2 Molecular Weight: 228.247 InChI Key: WWXIEPCOVRHDJD-UHFFFAOYSA-N Note:

O HO

Reaxys ID 14569066 View in Reaxys

13C 13

C H

CAS Registry Number: 851476-55-6 Chemical Name: [1,3',5'-13C3;1,2',4',6'-2H4]-benzaldehyde Linear Structure Formula: C3 (13)C4H2 (2)H4O Molecular Formula: C7H6O Molecular Weight: 114.048 InChI Key: HUMNYLRZRPPJDN-DOJZLHOSSA-N Note:

H 13C

261/383

13C

Substance Label (1) Label References 28

Patent; Japan Science and Technology Agency; EP1679302; (2006); (A1) English, View in Reaxys

Reaxys ID 14629404 View in Reaxys

262/383 Chemical Name: benzaldehyde oxime, nitromethylbenzene, benzaldehyde, benzyl acetate Linear Structure Formula: C7H6O*C7H7NO*C7H7NO2*C9H10O2 Molecular Formula: C7H6O*C7H7NO*C7H7NO2*C9H10O2 Molecular Weight: 514.578 InChI Key: BPUNSUCTSAUWDN-YTYDRTLMSA-N Note:

E N

N O

O O

Reaxys ID 14725405 View in Reaxys

263/383 Chemical Name: propenylbromide, m-cyanobenzylbromide, benzaldehyde, benzyl chloride Linear Structure Formula: C3H5Br*C7H6O*C7H7Cl*C8H6BrN Molecular Formula: C3H5Br*C7H6O*C7H7Cl*C8H6BrN Molecular Weight: 549.733 InChI Key: OXVPFWJDEWLZOB-VQODOQRZSA-N Note:

Br Z Cl N O

Patent-Specific Data (1) Location in Patent References Claim

Patent; Aventis Pharmaceuticals Inc.; US6433209; (2002); (B1) English, View in Reaxys

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Reaxys ID 15045215 View in Reaxys

264/383 Chemical Name: benzaldehyde-bisulphite Linear Structure Formula: C7H6O*H2O3S Molecular Formula: C7H6O*H2O3S Molecular Weight: 188.204 InChI Key: XGRNEMYYNQFOGN-UHFFFAOYSA-N Note:

S OH

Patent-Specific Data (1) Location in Patent References Claim

Patent; Shell Oil Company; US4933499; (1990); (A1) English, View in Reaxys

Reaxys ID 15048441 View in Reaxys

265/383 Chemical Name: N-[4-(t-butoxycarbonylaminomethyl)benzoyl]L-phenylalamine amide Linear Structure Formula: C7H6O*C13H17N3O4 Molecular Formula: C7H6O*C13H17N3O4 Molecular Weight: 385.42 InChI Key: UYUPHPFLSOVTGQ-UHFFFAOYSA-N Note:

O O

Reaxys ID 15048727 View in Reaxys

266/383

Chemical Name: N-[trans-4-aminomethylcyclohexylcarbonyl]L-phenylalamine amide hydrochloride Linear Structure Formula: C7H6O*C8H15N3O2*ClH Molecular Formula: C7H6O*C8H15N3O2*ClH Molecular Weight: 327.811 InChI Key: GCKVSDJBTHTNNT-FNIRFVFUSA-N Note:

H Cl

O HN T-4

T-4

H 2N

Reaxys ID 15203461 View in Reaxys

267/383 Chemical Name: Benzaldehyde Carbethoxymethylimine Linear Structure Formula: C4H7NO2*C7H6O Molecular Formula: C4H7NO2*C7H6O Molecular Weight: 207.229 InChI Key: BWRBICBUHURHMJ-UHFFFAOYSA-N Note:

HN O

Reaxys ID 15314891 View in Reaxys

268/383

Chemical Name: benzaldehyde, diethyl malonate Linear Structure Formula: C7H6O*C7H12O4 Molecular Formula: C7H6O*C7H12O4 Molecular Weight: 266.294 InChI Key: MWTMIGGUVUMCDM-UHFFFAOYSA-N Note:

O O

Patent-Specific Data (1) Location in Patent References

179/286

2016-04-09 17:37:50

Claim

Patent; Schultz; Harry W.; US4154952; (1979); (A1) English, View in Reaxys

Reaxys ID 15738804 View in Reaxys

269/383 Type of Substance: mixture (composition completely given) Composition: Comp. Name: 2-octyl α-cyanoacrylate; benzaldehyde Composition: Comp. Conc.: 2 ml; 100 μl Note:

No Structure

Substance Label (1) Label References 4

Patent; Closure Medical Corporation; US6352704; (2002); (B1) English, View in Reaxys

Use (4) Use Pattern

References

readily polymerizable monomer

Patent; Closure Medical Corporation; US6352704; (2002); (B1) English, View in Reaxys

tissue adhesives

Patent; Closure Medical Corporation; US6352704; (2002); (B1) English, View in Reaxys

sealants for preventing bleeding or for covering open wounds

Patent; Closure Medical Corporation; US6352704; (2002); (B1) English, View in Reaxys

other biomedical applications

Patent; Closure Medical Corporation; US6352704; (2002); (B1) English, View in Reaxys

Reaxys ID 15739940 View in Reaxys

270/383 Type of Substance: mixture (composition completely given) Composition: Comp. Name: acrylic acid; acetic acid; water; formic acid; formaldehyd; acrolein; propionic acid; furfural; 2propenyl acrylate; Ameisensaeureallylester; benzaldehyde; maleic anhydride; benzoic acid; phthalic anhydride; 1,3-allenedicarboxylic acid; poly(acrylic acid); (10H)-phenothiazine; 4-methoxy-phenol; oxygen Composition: Comp. Conc.: 41.0698 percent; 0.2047 percent; 0.8436 percent; 0.0094 percent; 0.0009 percent; 0.0116 percent; 0.0231 percent; 0.2317 percent; 0.0011 percent; 0.0001 percent; 0.2506 percent; 6.1970 percent; 0.7396 percent; 0.9658 percent; 21.0855 percent; 24.4047 percent; 0.4886 percent; 0.6618 percent; 0.0819 percent; 0.0002 percent Note:

No Structure

Reaxys ID 15744544 View in Reaxys

271/383 Chemical Name: Aniba canelilla (H.B.K.) Mez (syn. Aniba elliptica A. C. Sm., Cryptocarya canelilla Kunth), precious bark ("casca-preciosa"), Brazil, Amazonas state, Novo Airao municipality, Jatapu River area, trunk wood, May 2004; extract; hydrodistillation Type of Substance: mixture (composition partially given) Composition: Comp. Name: 2-nitro-1-phenylethane; 4-allyl-1,2-dimethoxybenzene; 2-methoxy-4-(2-propenyl)-phenol; (+)-cis-2-menthen-1-ol; (E)-ocimene; benzaldehyde Composition: Comp. Conc.: 92.1 vol percent; 4.3 vol percent; 1.2 vol percent; 0.6 vol percent; 0.5 vol percent; 0.4 vol percent

No Structure

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Note: Substance Label (1) Label References TWOA

Da Silva, Joyce Kelly R.; Sousa, Pergentino Jose C.; Andrade, Eloisa Helena A.; Maia, Jose Guilherme S.; Journal of Agricultural and Food Chemistry; vol. 55; nb. 23; (2007); p. 9422 - 9426, View in Reaxys

Ecotoxicology (1) 1 of 1

Effect (Ecotoxicology)

toxicity to invertebrates

Species or Test-System (Ecotoxicology)

Artemia salina, brine shrimp

Concentration (Ecotoxicology)

1 - 1000 mg/l

Kind of Dosing (Ecotoxi- title comp. used as 1percent solution in brine solution/DMSO cology) Method (Ecotoxicology)

brine shrimp lethality bioassay

Type (Ecotoxicology)

LC50

Value of Type (Ecotoxicology)

21.61 mg/l

Reaxys ID 15816716 View in Reaxys

272/383 Chemical Name: human; extract; air entrainment Type of Substance: mixture (composition partially given) Composition: Comp. Name: hexanal; benzaldehyde; 6-methyl-hept-5-en-2-one; Caprylic Aldehyde; para-dichlorobenzene; 2-ethyl-n-hexanol Note:

No Structure

Substance Label (1) Label References X04

Logan, James G.; Birkett, Michael A.; Clark, Suzanne J.; Powers, Stephen; Seal, Nicola J.; Wadhams, Lester J.; Mordue, A. Jennifer; Pickett, John A.; Journal of Chemical Ecology; vol. 34; nb. 3; (2008); p. 308 - 322, View in Reaxys

Ecotoxicology (1) 1 of 1

Effect (Ecotoxicology)

behavioral symtoms

Species or Test-System (Ecotoxicology)

Aedes aegypti refm, mosquito

Sex

female

Kind of Dosing (Ecotoxi- title comp. dissolved in redistilled diethyl ether; applied to filter paper cology) Method (Ecotoxicology)

mosquitoes exposed to title comp. containing filter paper placed in one side of Y-tube olfactometer; CO2 added to the main air stream to activate mosquito flight

Further Details (Ecotoxi- control: redistilled diethyl ether cology) Results

title comp. induced flight activity greater than control; title comp. induced greater relative attraction than control; diagrams

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Reaxys ID 15816717 View in Reaxys

273/383 Chemical Name: human; extract; air entrainment Type of Substance: mixture (composition partially given) Composition: Comp. Name: 6,10-dimethyl-undeca-5,9-dien-2one; n-pentadecane; α-n-hexadecene; hexanal; benzaldehyde; 6-methyl-hept-5-en-2-one Note:

No Structure

Substance Label (1) Label References X06

Ecotoxicology (1) 1 of 1

Effect (Ecotoxicology)

behavioral symtoms

Species or Test-System (Ecotoxicology)

Aedes aegypti refm, mosquito

Sex

female

Kind of Dosing (Ecotoxi- title comp. dissolved in redistilled diethyl ether; applied to filter paper cology) Method (Ecotoxicology)

mosquitoes exposed to title comp. containing filter paper placed in one side of Y-tube olfactometer; CO2 added to the main air stream to activate mosquito flight

Further Details (Ecotoxi- control: redistilled diethyl ether cology) Results

title comp. induced less flight activity compared to control; no effect observed on relative attraction to title comp.; diagrams

Reaxys ID 15996984 View in Reaxys 0.5

274/383 Linear Structure Formula: Mo(C20H40S4)(NCH(C6H5)OH) (OSO2CF3)(1+)*CF3SO3 (1-)*0.5C6H5CHO={Mo(C20H40S4) (NCH(C6H5)OH)(OSO2CF3)}CF3SO3*0.5C6H5CHO Molecular Formula: CF3O3S*0C7H6O*C28H47F3MoNO4S5 Molecular Weight: 977.083 Type of Substance: Coordination compound InChI Key: QUVYTHQEGDCWFX-KFCQBGAPSA-L Note:

N (v3) S (v3)Mo+S (v3) (v3) S OC-6 (v7) S

F O – S O F O

O F F

Density (1) 1 of 1

Density [g·cm-3]

1.527

Type (Density)

crystallographic

Yoshida, Toshikatsu; Adachi, Tomohiro; Yabunouchi, Nobuhiro; Ueda, Tatsuo; Okamoto, Susumu; Journal of the Chemical Society, Chemical Communications; nb. 2; (1994); p. 151 - 152 ; (from Gmelin), View in Reaxys Conformation (1) Object of Investi- References gation Conformation

Crystal Phase (1)

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2016-04-09 17:37:50

Description (Crys- References tal Phase) Single Crystal Xray Diffraction

Crystal System (1) Crystal System References Monoclinic

Interatomic Distances and Angles (1) Description Comment (Intera- References tomic Distances and Angles) Interatomic distances and angles Space Group (1) Space Group 14

Single Crystal Xray Diffraction

Comment (Space Group)

References

a = 14.819 Angstroem, b = 17.688 Angstroem, c = 16.812 Angstroem, β = 105.4; Z = 4

Reaxys ID 16028283 View in Reaxys

275/383 Chemical Name: zinc tetraphenylporphyrin*(benzaldehyde)2 Linear Structure Formula: Zn(C6H5)4C20H8N4*2C6H5CHO Molecular Formula: 2C7H6O*C44H28N4Zn Molecular Weight: 890.371 Type of Substance: Coordination compound InChI Key: LCWKDQCTJXAMNI-YKKPBKTHSA-N Note:

O N (v4) (v4) Zn N N SP-4 (v4)

Crystal Phase (2) Description (Crys- References tal Phase) Structure of the solid

X-ray Diffraction

Crystal System (1) Crystal System References Triclinic

Space Group (1) Comment (Space Group) a = 13.359 Angstroem, b = 38.13 Angstroem, c = 44.333 Angstroem, α =

Byrn, Marianne P.; Curtis, Carol J.; Hsiou; Khan, Saeed I.; Sawin, Philip A.; Tendick, S. Kathleen; Terzis, Aris; Strouse, Charles E.; Journal of the American Chemical Society; vol. 115; nb. 21; (1993); p. 9480 9497 ; (from Gmelin), View in Reaxys References Byrn, Marianne P.; Curtis, Carol J.; Hsiou; Khan, Saeed I.; Sawin, Philip A.; Tendick, S. Kathleen; Terzis, Aris; Strouse, Charles E.; Journal of the American Chemical Society; vol. 115; nb. 21; (1993); p. 9480 9497 ; (from Gmelin), View in Reaxys

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44.42, β = 30.67, γ = 71.72; Z = 2; atomic positions available

Reaxys ID 16067654 View in Reaxys 2

276/383

O–

Chemical Name: nickel(II) acetate-2,2'-bipyridine benzaldehyde complex Linear Structure Formula: 99C6H5COH*C5H4NNC5H4*Ni(2+)*2CH3CO2 (1-) = Ni(CH3CO2)2*(C5H4N)2*99C6H5COH Molecular Formula: 2C2H3O2*(x)C7H6O*C10H8N2*Ni InChI Key: MYNPZXKQYXRDHF-UHFFFAOYSA-M Note:

-1

Ni 2+

UV/VIS Spectroscopy (1) 1 of 1

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

N,N-dimethylformamide=DMF

Comment (UV/VIS Spectroscopy)

450 nm - 650 nm

Irie, Kazuo; Watanabe, Ken-ichi; Bulletin of the Chemical Society of Japan; vol. 54; nb. 4; (1981); p. 1195 - 1198 ; (from Gmelin), View in Reaxys

Reaxys ID 16100722 View in Reaxys

277/383 CAS Registry Number: 83328-35-2; 85600-35-7 Chemical Name: C7H6O*Cl3Sb, II Linear Structure Formula: SbCl3*C6H5COH Molecular Formula: C7H6O*Cl3Sb Molecular Weight: 334.233 Type of Substance: Coordination compound InChI Key: PEFPDPSRBYIJRV-UHFFFAOYSA-K Note:

Cl Sb

Cl II

Crystal Phase (1) Description (Crys- References tal Phase) Structure of the solid

Kyuntsel', I. A.; Journal of Structural Chemistry; vol. 24; (1983); p. 137 - 138; Zhurnal Strukturnoi Khimii; vol. 24/1; (1983); p. 146 - 148 ; (from Gmelin), View in Reaxys

NQR Spectroscopy (2) Description (NQR Nucleus (NQR Spectroscopy) Spectroscopy)

References

Nuclear quadrupole coupling constants

121Sb

Kyuntsel', I. A.; Journal of Structural Chemistry; vol. 24; (1983); p. 137 - 138; Zhurnal Strukturnoi Khimii; vol. 24/1; (1983); p. 146 - 148 ; (from Gmelin), View in Reaxys

Nuclear quadrupole coupling constants

other

Kyuntsel', I. A.; Journal of Structural Chemistry; vol. 24; (1983); p. 137 - 138; Zhurnal Strukturnoi Khimii; vol. 24/1; (1983); p. 146 - 148 ; (from Gmelin), View in Reaxys

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Reaxys ID 16100724 View in Reaxys

278/383 CAS Registry Number: 83328-35-2; 85600-35-7 Chemical Name: C7H6O*Cl3Sb, III Linear Structure Formula: SbCl3*C6H5COH Molecular Formula: C7H6O*Cl3Sb Molecular Weight: 334.233 Type of Substance: Coordination compound InChI Key: PEFPDPSRBYIJRV-UHFFFAOYSA-K Note:

Cl Sb

Cl III

Melting Point (1) 1 of 1

Melting Point [°C]

Kyuntsel', I. A.; Journal of Structural Chemistry; vol. 24; (1983); p. 137 - 138; Zhurnal Strukturnoi Khimii; vol. 24/1; (1983); p. 146 - 148 ; (from Gmelin), View in Reaxys Crystal Phase (1) Description (Crys- References tal Phase) Structure of the solid

Kyuntsel', I. A.; Journal of Structural Chemistry; vol. 24; (1983); p. 137 - 138; Zhurnal Strukturnoi Khimii; vol. 24/1; (1983); p. 146 - 148 ; (from Gmelin), View in Reaxys

NQR Spectroscopy (2) Description (NQR Nucleus (NQR Spectroscopy) Spectroscopy)

References

Nuclear quadrupole coupling constants

121Sb

Kyuntsel', I. A.; Journal of Structural Chemistry; vol. 24; (1983); p. 137 - 138; Zhurnal Strukturnoi Khimii; vol. 24/1; (1983); p. 146 - 148 ; (from Gmelin), View in Reaxys

Nuclear quadrupole coupling constants

other

Kyuntsel', I. A.; Journal of Structural Chemistry; vol. 24; (1983); p. 137 - 138; Zhurnal Strukturnoi Khimii; vol. 24/1; (1983); p. 146 - 148 ; (from Gmelin), View in Reaxys

Reaxys ID 16138720 View in Reaxys

279/383 Linear Structure Formula: C6H5CO(1+)*Al2Cl7 (1-) = (C6H5CO) (Al2Cl7) Molecular Formula: Al2Cl7*C7H5O Molecular Weight: 407.25 Type of Substance: Coordination compound InChI Key: QIIXBOBEHWKFNX-UHFFFAOYSA-H Note:

(v1)

C+

Cl –Cl (v4) Al

(v2) (v4)AlCl

Quantum Chemical Calculations (1) Calculated Prop- Method (Quantum References erties Chemical Calculations) Atom distances, angles

Ab initio calcns. Jasien, Paul G.; Journal of Physical Chemistry; vol. 99; nb. 17; (1995); p. 6502 - 6508 ; (LCAO, GO SCF, (from Gmelin), View in Reaxys DIM, SAMO, X-alpha, HartreeFock)

Reaxys ID 16171308 View in Reaxys

280/383

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18O

Linear Structure Formula: Fe(3+)*HB((C6H5)2C3N2H)2(C6H5C3N2HC6H4 (18)O) (2-)*(18)OCC H (1-)=HB((C H )2C N H)2(C H C N HC H 6 5 6 5 3 2 6 5 3 2 6 4 (18)O)Fe((18)OCC H ) 6 5 Molecular Formula: C7H5O*C45H33BN6O*Fe Molecular Weight: 849.572 Type of Substance: Coordination compound; Isotope or isotope containing compound InChI Key: QNOOFOKVVVNTHN-YDUUMZGYSA-M Note:

–C

Fe 3+

H –B N

18O–

N N

Raman Spectroscopy (1) Description (Ram- References an Spectroscopy) Raman

Hegg, Eric L.; Ho, Raymond Y. N.; Que Jr., Lawrence; Journal of the American Chemical Society; vol. 121; nb. 9; (1999); p. 1972 - 1973 ; (from Gmelin), View in Reaxys

Reaxys ID 16171383 View in Reaxys

281/383

16O

Linear Structure Formula: Fe(3+)*HB((C6H5)2C3N2H)2(C6H5C3N2HC6H4 (16)O) (2-)*(16)OCC H (1-)=HB((C H )2C N H)2(C H C N HC H 6 5 6 5 3 2 6 5 3 2 6 4 (16)O)Fe((16)OCC H ) 6 5 Molecular Formula: C7H5O*C45H33BN6O*Fe Molecular Weight: 845.572 Type of Substance: Coordination compound; Isotope or isotope containing compound InChI Key: QNOOFOKVVVNTHN-VVXXKQQISA-M Note:

–C

Fe 3+

H –B N

16O–

N N

Raman Spectroscopy (1) Description (Ram- References an Spectroscopy) Raman

Hegg, Eric L.; Ho, Raymond Y. N.; Que Jr., Lawrence; Journal of the American Chemical Society; vol. 121; nb. 9; (1999); p. 1972 - 1973 ; (from Gmelin), View in Reaxys

Reaxys ID 16233838 View in Reaxys 2

282/383 4Sn(4+)*8CH

Linear Structure Formula: 3CH2CH2CH2 (1-)*2O(2-)*2C H CO(1-)*2CH O(1-)=[(CH (CH )3)4Sn (OCC H ) 6 5 3 3 2 2 6 5 (OCH3)O]2 Molecular Formula: 2CH3O*8C4H9*2C7H5O*2O*4Sn Molecular Weight: 1236.06 Type of Substance: Coordination compound InChI Key: QMAVPVLCCBFCHH-UHFFFAOYSA-N Note:

O– 8

CH –2

O 2

C–

4 Sn4+

O2-

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NMR Spectroscopy (2) 1 of 2

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- tetrachloroethylene; benzene-d6 scopy) Comment (NMR Spectroscopy)

Signals given

Primel, Odile; Llauro, Marie-France; Petiaud, Roger; Michel, Alain; Journal of Organometallic Chemistry; vol. 558; nb. 1-2; (1998); p. 19 - 33 ; (from Gmelin), View in Reaxys 2 of 2

Nucleus (NMR Spectroscopy)

119Sn

Coupling Nuclei

not given

Solvents (NMR Spectro- tetrachloroethylene; benzene-d6 scopy) Comment (NMR Spectroscopy)

Signals given

Primel, Odile; Llauro, Marie-France; Petiaud, Roger; Michel, Alain; Journal of Organometallic Chemistry; vol. 558; nb. 1-2; (1998); p. 19 - 33 ; (from Gmelin), View in Reaxys

Reaxys ID 16258695 View in Reaxys

283/383 Chemical Name: ortho-bis(cyanomercurio)tetrafluorobenzene * benzaldehyde Linear Structure Formula: (CNHg)2C6F4*C6H5COH Molecular Formula: C7H6O*C8F4Hg2N2 Molecular Weight: 707.399 Type of Substance: Coordination compound InChI Key: BCVVKWYRCFEKOL-UHFFFAOYSA-N Note:

(v4)

C–

(v2)

Hg 2+

(v4)

C– C – (v4) Hg 2+ (v4) C – (v2)

F F

Density (1) 1 of 1

Density [g·cm-3]

3.019

Measurement Temperature [°C]

-163.16

Type (Density)

crystallographic

King, Julie B.; Gabbai, Francois P.; Organometallics; vol. 22; nb. 6; (2003); p. 1275 - 1280 ; (from Gmelin), View in Reaxys Conformation (1) Object of Investi- References gation Conformation

King, Julie B.; Gabbai, Francois P.; Organometallics; vol. 22; nb. 6; (2003); p. 1275 - 1280 ; (from Gmelin), View in Reaxys

Crystal Phase (2) Description (Crys- References tal Phase) Crystal growth

King, Julie B.; Gabbai, Francois P.; Organometallics; vol. 22; nb. 6; (2003); p. 1275 - 1280 ; (from Gmelin), View in Reaxys

Single Crystal Xray Diffraction

King, Julie B.; Gabbai, Francois P.; Organometallics; vol. 22; nb. 6; (2003); p. 1275 - 1280 ; (from Gmelin), View in Reaxys

Crystal System (1) Crystal System References Monoclinic

King, Julie B.; Gabbai, Francois P.; Organometallics; vol. 22; nb. 6; (2003); p. 1275 - 1280 ; (from Gmelin), View in Reaxys

Interatomic Distances and Angles (1)

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Description

Comment (Interatomic Distances and Angles)

References

Interatomic distances and angles

Single Crystal Xray Diffraction

King, Julie B.; Gabbai, Francois P.; Organometallics; vol. 22; nb. 6; (2003); p. 1275 1280 ; (from Gmelin), View in Reaxys

Comment (Space Group)

References

a = 7.6177 Angstroem, b = 7.5667 Angstroem, c = 13.6722 Angstroem, β = 99.0700; Z = 2; T = 110 K

King, Julie B.; Gabbai, Francois P.; Organometallics; vol. 22; nb. 6; (2003); p. 1275 1280 ; (from Gmelin), View in Reaxys

Space Group (1) Space Group 4

Reaxys ID 16381852 View in Reaxys

284/383 CAS Registry Number: 54555-37-2 Linear Structure Formula: C6H5COH*AlBr3 Molecular Formula: AlBr3*C7H6O Molecular Weight: 372.818 Type of Substance: Coordination compound InChI Key: KVGUROLXYFOMDR-UHFFFAOYSA-K Note:

Melting Point (1) 1 of 1

Melting Point [°C]

115

Solvent (Melting Point)

CS2

Deeg, Timm; Weiss, Alarich; Berichte der Bunsen-Gesellschaft fuer Physikalische Chemie; vol. 80; (1976); p. 2 11 ; (from Gmelin), View in Reaxys

Reaxys ID 16542598 View in Reaxys

285/383 Linear Structure Formula: 2InCl3(C6H5CHO)3*C6H5CHO=(InCl3(C6H5CHO)3)2*C6H5CHO Molecular Formula: C7H6O*2C21H18Cl3InO3 Molecular Weight: 1185.23 Type of Substance: Coordination compound InChI Key: UBRZMJIHIWNFLW-UHFFFAOYSA-K Note:

Cl (v3)

O (v3) In Cl OC-6 (v6)

2 (v3)

Density (1) 1 of 1

Density [g·cm-3]

1.58

Measurement Temperature [°C]

-123

Type (Density)

crystallographic

Jin, Songchun; McKee, Vickie; Nieuwenhuyzen, Mark; Robinson, Ward T.; Wilkins, Cuthbert J.; Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999); nb. 20; (1993); p. 3111 - 3116 ; (from Gmelin), View in Reaxys Conformation (1) Object of Investi- References gation

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Conformation

Crystal Phase (3) Description (Crys- References tal Phase) Crystal growth

Structure of the solid

Single Crystal Xray Diffraction

Crystal System (1) Crystal System References Monoclinic

Interatomic Distances and Angles (1) Description Comment (Intera- References tomic Distances and Angles) Interatomic distances and angles Space Group (1) Space Group 14

Single Crystal Xray Diffraction

Comment (Space Group)

References

a = 19.53 AngJin, Songchun; McKee, Vickie; Nieuwenhuyzen, Mark; Robinson, Ward T.; Wilkins, stroem, b = Cuthbert J.; Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry 12.448 Ang(1972-1999); nb. 20; (1993); p. 3111 - 3116 ; (from Gmelin), View in Reaxys stroem, c = 22.391 Angstroem, β = 113.78; Z = 4; T = -123 Deg C; atomic positions available

IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

not given

Signals [cm-1]

283

Reaxys ID 16590937 View in Reaxys

286/383 Linear Structure Formula: H2O#C2H5OH#KOH#C6H5CHO Type of Substance: mixture (composition partially given) Composition: Comp. Name: ethanol; benzaldehyde; potassium hydroxide; water Note:

No Structure

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Density (2) 1 of 2

Density [g·cm-3]

0.83

Measurement Temperature [°C]

14.9 - 15.1

Comment (Density)

0.1 M KOH, 0.1 M benzaldehyde in 10/90 percent H2O/EtOH

Polcaro, A. M.; Palmas, S.; Dernini, S.; Electrochimica Acta; vol. 38; (1993); p. 199 - 204 ; (from Gmelin), View in Reaxys 2 of 2

Density [g·cm-3]

0.85

Measurement Temperature [°C]

14.9 - 15.1

Comment (Density)

0.1 M KOH, 1 M benzaldehyde in 10/90 percent H2O/EtOH

Polcaro, A. M.; Palmas, S.; Dernini, S.; Electrochimica Acta; vol. 38; (1993); p. 199 - 204 ; (from Gmelin), View in Reaxys

Reaxys ID 16590956 View in Reaxys

287/383 Linear Structure Formula: H2O#C2H5OH#H2SO4#C6H5CHO Type of Substance: mixture (composition partially given) Composition: Comp. Name: ethanol; benzaldehyde; water; sulfuric acid Note:

No Structure

Density (2) 1 of 2

Density [g·cm-3]

0.83

Measurement Temperature [°C]

14.9 - 15.1

Comment (Density)

0.1 M H2SO4, 0.1 M benzaldehyde in 10/90 percent H2O/EtOH

Polcaro, A. M.; Palmas, S.; Dernini, S.; Electrochimica Acta; vol. 38; (1993); p. 199 - 204 ; (from Gmelin), View in Reaxys 2 of 2

Density [g·cm-3]

0.85

Measurement Temperature [°C]

14.9 - 15.1

Comment (Density)

0.1 M H2SO4, 1 M benzaldehyde in 10/90 percent H2O/EtOH

Polcaro, A. M.; Palmas, S.; Dernini, S.; Electrochimica Acta; vol. 38; (1993); p. 199 - 204 ; (from Gmelin), View in Reaxys

Reaxys ID 16599718 View in Reaxys

288/383 CAS Registry Number: 83328-35-2; 85600-35-7 Chemical Name: C7H6O*Cl3Sb, I Linear Structure Formula: SbCl3*C6H5COH Molecular Formula: C7H6O*Cl3Sb Molecular Weight: 334.233 Type of Substance: Coordination compound InChI Key: PEFPDPSRBYIJRV-UHFFFAOYSA-K Note:

Cl Sb

Cl I

Crystal Phase (1) Description (Crys- References tal Phase) Structure of the solid

Kyuntsel', I. A.; Journal of Structural Chemistry; vol. 24; (1983); p. 137 - 138; Zhurnal Strukturnoi Khimii; vol. 24/1; (1983); p. 146 - 148 ; (from Gmelin), View in Reaxys

190/286

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NQR Spectroscopy (2) Description (NQR Nucleus (NQR Spectroscopy) Spectroscopy)

References

Nuclear quadrupole coupling constants

121Sb

Kyuntsel', I. A.; Journal of Structural Chemistry; vol. 24; (1983); p. 137 - 138; Zhurnal Strukturnoi Khimii; vol. 24/1; (1983); p. 146 - 148 ; (from Gmelin), View in Reaxys

Nuclear quadrupole coupling constants

other

Kyuntsel', I. A.; Journal of Structural Chemistry; vol. 24; (1983); p. 137 - 138; Zhurnal Strukturnoi Khimii; vol. 24/1; (1983); p. 146 - 148 ; (from Gmelin), View in Reaxys

Use (1) Laboratory Use and Handling hygroscopic

References Kyuntsel', I. A.; Journal of Structural Chemistry; vol. 24; (1983); p. 137 - 138; Zhurnal Strukturnoi Khimii; vol. 24/1; (1983); p. 146 - 148 ; (from Gmelin), View in Reaxys

Reaxys ID 16603645 View in Reaxys

289/383 Linear Structure Formula: C6H5CO(1+)*Mn(CO)5(1-)=C6H5COMn(CO)5 Molecular Formula: C5MnO5*C7H5O Molecular Weight: 300.106 Type of Substance: Coordination compound InChI Key: DNWKKILHZNZTEV-UHFFFAOYSA-N Note:

(v3)

C +O (v3)

(v5)

(v3)

O– Mn

(v3)

Melting Point (1) 1 of 1

Melting Point [°C]

92 - 93

Gibson, Dorothy H.; Hsu, Wen-Liang; Inorganica Chimica Acta; vol. 59; (1982); p. 93 - 100 ; (from Gmelin), View in Reaxys Crystal Phase (1) Description (Crys- References tal Phase) plates

Gibson, Dorothy H.; Hsu, Wen-Liang; Inorganica Chimica Acta; vol. 59; (1982); p. 93 - 100 ; (from Gmelin), View in Reaxys

Crystal Property Description (1) Colour & Other References Properties pale yellow

Gibson, Dorothy H.; Hsu, Wen-Liang; Inorganica Chimica Acta; vol. 59; (1982); p. 93 - 100 ; (from Gmelin), View in Reaxys

IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

hexane

Comment (IR Spectroscopy)

2002 cm**-1 - 2118 cm**-1

Gibson, Dorothy H.; Hsu, Wen-Liang; Inorganica Chimica Acta; vol. 59; (1982); p. 93 - 100 ; (from Gmelin), View in Reaxys Use (1) Laboratory Use and Handling

References

not highly air sen- Gibson, Dorothy H.; Hsu, Wen-Liang; Inorganica Chimica Acta; vol. 59; (1982); p. 93 - 100 ; (from Gmelin), sitive View in Reaxys

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Reaxys ID 16611942 View in Reaxys

290/383 Chemical Name: Zn(benzaldehyde)Cl2 Linear Structure Formula: Zn(2+)*(C7H6O)*2Cl(1-)=Zn(C7H6O)Cl2 Molecular Formula: C7H6O*2Cl*Zn Molecular Weight: 242.42 Type of Substance: Coordination compound InChI Key: ARJRYSTYYOMWTD-UHFFFAOYSA-M Note:

2 Cl – O

Zn 2+

Melting Point (1) 1 of 1

Melting Point [°C]

117

Solvent (Melting Point)

petroleum ether

Mueller, Bodo; Vahrenkamp, Heinrich; European Journal of Inorganic Chemistry; nb. 1; (1999); p. 129 - 135 ; (from Gmelin), View in Reaxys Density (1) 1 of 1

Density [g·cm-3]

1.87

Measurement Temperature [°C]

-90.16

Type (Density)

crystallographic

Mueller, Bodo; Vahrenkamp, Heinrich; European Journal of Inorganic Chemistry; nb. 1; (1999); p. 129 - 135 ; (from Gmelin), View in Reaxys Conformation (1) Object of Investi- References gation Conformation

Mueller, Bodo; Vahrenkamp, Heinrich; European Journal of Inorganic Chemistry; nb. 1; (1999); p. 129 135 ; (from Gmelin), View in Reaxys

Crystal Phase (3) Description (Crys- References tal Phase) Crystal growth

Mueller, Bodo; Vahrenkamp, Heinrich; European Journal of Inorganic Chemistry; nb. 1; (1999); p. 129 135 ; (from Gmelin), View in Reaxys

Structure of the solid

Mueller, Bodo; Vahrenkamp, Heinrich; European Journal of Inorganic Chemistry; nb. 1; (1999); p. 129 135 ; (from Gmelin), View in Reaxys

Single Crystal Xray Diffraction

Mueller, Bodo; Vahrenkamp, Heinrich; European Journal of Inorganic Chemistry; nb. 1; (1999); p. 129 135 ; (from Gmelin), View in Reaxys

Crystal Property Description (1) Colour & Other References Properties colorless

Mueller, Bodo; Vahrenkamp, Heinrich; European Journal of Inorganic Chemistry; nb. 1; (1999); p. 129 135 ; (from Gmelin), View in Reaxys

Solubility (MCS) (1) 1 of 1

Comment (Solubility (MCS))

soluble in benzaldehyde und polar nonprotic solvents

Mueller, Bodo; Vahrenkamp, Heinrich; European Journal of Inorganic Chemistry; nb. 1; (1999); p. 129 - 135 ; (from Gmelin), View in Reaxys Space Group (1) Space Group 14

Comment (Space Group)

References

a = 12.060 Angstroem, b = 4.914 Angstroem, c = 14.560 Angstroem, β = 94.96; Z = 4; T = 183 K

Mueller, Bodo; Vahrenkamp, Heinrich; European Journal of Inorganic Chemistry; nb. 1; (1999); p. 129 - 135 ; (from Gmelin), View in Reaxys

NMR Spectroscopy (2)

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1 of 2

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- hexadeuterioacetone scopy) Comment (NMR Spectroscopy)

Signals given

Mueller, Bodo; Vahrenkamp, Heinrich; European Journal of Inorganic Chemistry; nb. 1; (1999); p. 129 - 135 ; (from Gmelin), View in Reaxys 2 of 2

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- hexadeuterioacetone scopy) Comment (NMR Spectroscopy)

Signals given

Mueller, Bodo; Vahrenkamp, Heinrich; European Journal of Inorganic Chemistry; nb. 1; (1999); p. 129 - 135 ; (from Gmelin), View in Reaxys IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

potassium bromide

Signals [cm-1]

1638

Mueller, Bodo; Vahrenkamp, Heinrich; European Journal of Inorganic Chemistry; nb. 1; (1999); p. 129 - 135 ; (from Gmelin), View in Reaxys Use (1) Laboratory Use and Handling

References

handling described

Mueller, Bodo; Vahrenkamp, Heinrich; European Journal of Inorganic Chemistry; nb. 1; (1999); p. 129 135 ; (from Gmelin), View in Reaxys

Reaxys ID 16680149 View in Reaxys

291/383 Linear Structure Formula: PCl3#C6H5COH Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; phosphorus trichoride Note:

No Structure

Surface Tension (2) Surface Tension Temperature [g·s-2] (Surface Tension) [°C]

Comment (Surface Tension)

References

25.75 - 39.36

depending on concn.

Abramzon, A. A.; Gaukhberg, R. D.; Russian Journal of Applied Chemistry; vol. 66; (1993); p. 1985 - 1990; Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation); vol. 66; (1993); p. 2624 2632 ; (from Gmelin), View in Reaxys

28.92 - 51.63

depending on concn.

Reaxys ID 16800015 View in Reaxys

292/383

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CAS Registry Number: 78064-22-9 Chemical Name: [Pt2(μ-Cl)(μ-dppm)2(COPh)2]Cl Linear Structure Formula: Pt2 (4+)*2Cl(1-)*2(COC6H5) (1-)*2((C H )2PCH P(C H )2)=[Pt Cl(COC H )2((C H )2PCH P( 6 5 2 6 5 2 6 5 6 5 2 C6H5)2)2]Cl Molecular Formula: 2C7H5O*2C25H22P2*2Cl*Pt2 Molecular Weight: 1440.09 Type of Substance: Coordination compound InChI Key: ZOGQUCVVPYNPDT-UHFFFAOYSA-M Note:

2 –C O

2 Cl –

(v1)

2+Pt

Pt2+

(v1)

NMR Spectroscopy (2) 1 of 2

Nucleus (NMR Spectroscopy)

31P

Coupling Nuclei

195Pt; 31P

Solvents (NMR Spectro- CDCl3 scopy) Comment (NMR Spectroscopy)

Signals given

Anderson, G. K.; Clark, H. C.; Davies, J. A.; Inorganic Chemistry; vol. 20; (1981); p. 3607 - 3611 ; (from Gmelin), View in Reaxys 2 of 2

Nucleus (NMR Spectroscopy)

31P

Coupling Nuclei

195Pt; 31P

Solvents (NMR Spectro- acetonitrile-d3=CD3CN scopy) Comment (NMR Spectroscopy)

Signals given

Anderson, G. K.; Clark, H. C.; Davies, J. A.; Inorganic Chemistry; vol. 20; (1981); p. 3607 - 3611 ; (from Gmelin), View in Reaxys

Reaxys ID 16820348 View in Reaxys

293/383 CAS Registry Number: 116263-29-7 Chemical Name: trans,trans-{chlorophenyl(CO)platinum{μ-(diphenylphosphino(cyclopentadienyl)2)2dichlorozirconium}} Linear Structure Formula: 2Pt(2+)*6Cl(1-)*2C6H5CO(1-)*4((C6H5)2PC5H4) (1-)*2Zr(4+)={PtCl(C H CO){(C H )2PC H }2ZrCl }2 6 5 6 5 5 4 2 Molecular Formula: 2C7H5O*4C17H14P*6Cl*2Pt*2Zr Molecular Weight: 1992.65 Type of Substance: Coordination compound InChI Key: HOXQMNRIHGGIEH-UHFFFAOYSA-M Note:

(v3) (v4)–

6 Cl – (v3)

4 P–

(v3)

2 Pt2+

Zr 4+

NMR Spectroscopy (1) 1 of 1

Nucleus (NMR Spectroscopy)

13C

Coupling Nuclei

31P; 195Pt

Solvents (NMR Spectro- CDCl3 scopy) Comment (NMR Spectroscopy)

Signals given

Anderson, Gordon K.; Lin, Minren; Organometallics; vol. 7; (1988); p. 2285 - 2288 ; (from Gmelin), View in Reaxys

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Reaxys ID 16843886 View in Reaxys O

(v3)

294/383 Chemical Name: (benzoyl)palladium(triphenylphosphine)2(ClO4)*acetone Linear Structure Formula: (C6H5C(O)) (1-)*Pd(2+)*2(P(C H )3)*(ClO )(1-)*(CH )2CO 6 5 4 3 Molecular Formula: C3H6O*C7H5O*2C18H15P*ClO4*Pd Molecular Weight: 893.648 Type of Substance: Coordination compound InChI Key: DPHLKSNRHJCRTL-UHFFFAOYSA-M Note:

C–

(v4)

Pd2+ P

O– O

Cl OO

Melting Point (1) 1 of 1

Melting Point [°C]

110 - 118

Comment (Melting Point)

with decomposition

Yamashita; Sakakura; Kobayashi; Tanaka; Journal of molecular catalysis; vol. 48; nb. 1; (1988); p. 69 - 79 ; (from Gmelin), View in Reaxys

Reaxys ID 17032830 View in Reaxys

(v4) (v3)

C–

295/383

10 O

(v3)

Linear Structure Formula: Os3H(1+)*C6H5CO(1-)*10CO=(Os3H(OCC6H5)(CO)10) Molecular Formula: 10CO*C7H5O*HOs3 Molecular Weight: 956.828 Type of Substance: Coordination compound InChI Key: UXXWMYJBYZONSN-UHFFFAOYSA-N Note:

(v3)

HOs 3( 1+)

Reaxys ID 17198641 View in Reaxys

296/383

Chemical Name: (+)-(RS)-{(η5-C5H5)Re(NO)(PPh3) (O=CHC6H5)}BF4 Linear Structure Formula: (C5H5) (1-)*Re(1+)*NO(1+)*P(C H )3*(O(13)CHC H )*PF 6 5 6 5 6 (1-)={(C H )Re(NO)(P(C H )3)(O(13)CHC H )}PF 5 5 6 5 6 5 6 Molecular Formula: C5H5*C7H6O*C18H15P*F6P*NO*Re Molecular Weight: 795.676 Type of Substance: Coordination compound; Isotope or isotope containing compound InChI Key: OECKLSJQYLKMJM-NUKGFMOISA-N Note:

13CH –HC (v4)

(v3)

Re +

F F P– F F F

IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

dichloromethane

Temperature (IR Spectroscopy) [°C]

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Comment (IR Spectroscopy)

803 cm**-1 - 1250 cm**-1

Quiros Mendez; Seyler, Jeffery W.; Arif; Gladysz; Journal of the American Chemical Society; vol. 115; nb. 6; (1993); p. 2323 - 2334 ; (from Gmelin), View in Reaxys

Reaxys ID 17199275 View in Reaxys

297/383

–HC (v4)

CAS Registry Number: 105927-11-5; 105834-53-5; 147486-69-9; 175670-42-5 Chemical Name: {(η5-C5H5)Re(NO)(PPh3)(O=CHC6H5)}PF6 Linear Structure Formula: (C5H5) (1-)*Re(1+)*NO(1+)*P(C H )3*OCHC H *PF (1-)={(C H )Re(NO) 6 5 6 5 6 5 5 (P(C6H5)3)(OCHC6H5)}PF6 Molecular Formula: C5H5*C7H6O*C18H15P*F6P*NO*Re Molecular Weight: 794.687 Type of Substance: Coordination compound InChI Key: OECKLSJQYLKMJM-UHFFFAOYSA-N Note:

(v3)

Re +

F F P– F F F

Melting Point (1) 1 of 1

Melting Point [°C]

210 - 214

Comment (Melting Point)

with decomposition

Quiros Mendez; Seyler, Jeffery W.; Arif; Gladysz; Journal of the American Chemical Society; vol. 115; nb. 6; (1993); p. 2323 - 2334 ; (from Gmelin), View in Reaxys Crystal Property Description (1) Colour & Other References Properties bright yellow

Quiros Mendez; Seyler, Jeffery W.; Arif; Gladysz; Journal of the American Chemical Society; vol. 115; nb. 6; (1993); p. 2323 - 2334 ; (from Gmelin), View in Reaxys

Reaxys ID 17200233 View in Reaxys

298/383 CAS Registry Number: 126186-50-3; 131726-44-8; 130576-03-3; 163253-97-2; 126186-43-4 Chemical Name: {(η5-C5H5)Re(NO)(PPh3)(O=CHC6H5)}BF4 Linear Structure Formula: (C5H5) (1-)*Re(1+)*NO(1+)*P(C H )3*OCHC H *BF (1-)={(C H )Re(NO) 6 5 6 5 4 5 5 (P(C6H5)3)(OCHC6H5)}BF4 Molecular Formula: BF4*C5H5*C7H6O*C18H15P*NO*Re Molecular Weight: 736.527 Type of Substance: Coordination compound InChI Key: ZPBLVRHLISBJPE-UHFFFAOYSA-N Note:

F B– F F

O Re

–

(v4)

(v3)

Melting Point (1) 1 of 1

Melting Point [°C]

201 - 205

Comment (Melting Point)

with decomposition

Quiros Mendez; Seyler, Jeffery W.; Arif; Gladysz; Journal of the American Chemical Society; vol. 115; nb. 6; (1993); p. 2323 - 2334 ; (from Gmelin), View in Reaxys Crystal Property Description (3) Colour & Other Comment (Crystal References Properties Property Description)

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bright yellow

Quiros Mendez; Seyler, Jeffery W.; Arif; Gladysz; Journal of the American Chemical Society; vol. 115; nb. 6; (1993); p. 2323 - 2334 ; (from Gmelin), View in Reaxys

orange

CH2Cl2

Quiros Mendez; Seyler, Jeffery W.; Arif; Gladysz; Journal of the American Chemical Society; vol. 115; nb. 6; (1993); p. 2323 - 2334 ; (from Gmelin), View in Reaxys

yellow

CH2Cl2

Quiros Mendez; Seyler, Jeffery W.; Arif; Gladysz; Journal of the American Chemical Society; vol. 115; nb. 6; (1993); p. 2323 - 2334 ; (from Gmelin), View in Reaxys

NMR Spectroscopy (3) 1 of 3

Nucleus (NMR Spectroscopy)

31P

Solvents (NMR Spectro- dichloromethane-d2 scopy) Temperature (NMR Spectroscopy) [°C]

Comment (NMR Spectroscopy)

Signals given

Quiros Mendez; Seyler, Jeffery W.; Arif; Gladysz; Journal of the American Chemical Society; vol. 115; nb. 6; (1993); p. 2323 - 2334 ; (from Gmelin), View in Reaxys 2 of 3

Nucleus (NMR Spectroscopy)

Coupling Nuclei

31P

Solvents (NMR Spectro- dichloromethane-d2 scopy) Temperature (NMR Spectroscopy) [°C]

Comment (NMR Spectroscopy)

Signals given

Quiros Mendez; Seyler, Jeffery W.; Arif; Gladysz; Journal of the American Chemical Society; vol. 115; nb. 6; (1993); p. 2323 - 2334 ; (from Gmelin), View in Reaxys 3 of 3

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- dichloromethane-d2 scopy) Temperature (NMR Spectroscopy) [°C]

Comment (NMR Spectroscopy)

Signals given

Quiros Mendez; Seyler, Jeffery W.; Arif; Gladysz; Journal of the American Chemical Society; vol. 115; nb. 6; (1993); p. 2323 - 2334 ; (from Gmelin), View in Reaxys UV/VIS Spectroscopy (1) 1 of 1

Description (UV/VIS Spectroscopy)

Spectrum; Band assignment

Solvent (UV/VIS Spectroscopy)

dichloromethane

Comment (UV/VIS Spectroscopy)

250 nm - 650 nm

Quiros Mendez; Seyler, Jeffery W.; Arif; Gladysz; Journal of the American Chemical Society; vol. 115; nb. 6; (1993); p. 2323 - 2334 ; (from Gmelin), View in Reaxys

Reaxys ID 17202400 View in Reaxys

299/383

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Chemical Name: (+)-(RS)-{(η5-C5H5)Re(NO)(PPh3) (O=CHC6H5)}BF4 Linear Structure Formula: (C5H5) (1-)*Re(1+)*NO(1+)*(P(C H )3)*(O(13)CHC H )*BF 6 5 6 5 4 (1-)={(C H )Re(NO)(P(C H )3)(O(13)CHC H )}BF 5 5 6 5 6 5 4 Molecular Formula: BF4*C5H5*C7H6O*C18H15P*NO*Re Molecular Weight: 737.516 Type of Substance: Coordination compound; Isotope or isotope containing compound InChI Key: ZPBLVRHLISBJPE-NUKGFMOISA-N Note:

B– F F O 13CH

Re +

–HC (v4)

(v3)

IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

dichloromethane

Temperature (IR Spectroscopy) [°C]

Signals [cm-1]

1236

Quiros Mendez; Seyler, Jeffery W.; Arif; Gladysz; Journal of the American Chemical Society; vol. 115; nb. 6; (1993); p. 2323 - 2334 ; (from Gmelin), View in Reaxys

Reaxys ID 17385259 View in Reaxys

300/383 Linear Structure Formula: PBr3#C6H5COH Type of Substance: mixture (composition partially given) Composition: Comp. Name: phosphorus tribromide; benzaldehyde Note:

No Structure

Surface Tension (2) Surface Tension Temperature [g·s-2] (Surface Tension) [°C]

Comment (Surface Tension)

References

35.2 - 41.8

depending on concn.

37.53 - 42.13

depending on concn.

Reaxys ID 17400431 View in Reaxys

301/383 Chemical Name: (nitrosyl)(chloro)2(C6H5CO)(triphenylarsine)ruthenium(II) Linear Structure Formula: Ru(2+)*NO(1+)*2Cl(1-)*C6H5CO(1-)*As(C6H5)3=Ru(NO)Cl2(C6H5C O)(As(C6H5)3) Molecular Formula: C7H5O*C18H15As*2Cl*NO*Ru Molecular Weight: 613.337 Type of Substance: Coordination compound InChI Key: WBABBPZCHYZHKI-UHFFFAOYSA-M Note:

O C–

2 Cl –

(v2)

Ru 2+

Crystal Property Description (1)

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Colour & Other Properties

References

deep yellow

Khan, M. Ishaque; Jain, K. C.; Agarwala, U. C.; Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical & Analytical; vol. 22; nb. 1; (1983); p. 28 - 31 ; (from Gmelin), View in Reaxys

IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

KBr

Signals [cm-1]

1870

References Khan, M. Ishaque; Jain, K. C.; Agarwala, U. C.; Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical & Analytical; vol. 22; nb. 1; (1983); p. 28 - 31 ; (from Gmelin), View in Reaxys

Reaxys ID 17512984 View in Reaxys

F 0.3

302/383 Chemical Name: β-bis(1,1,1-trifluoro-5,5-dimethyl-5-methoxyacetylacetonato)copper(II) * 0.3(benzaldehyde) Linear Structure Formula: Cu(CF3COCHCOC(CH3)2OCH3)2*0.3C6H5CHO Molecular Formula: 0C7H6O*C16H20CuF6O6 Molecular Weight: 517.705 Type of Substance: Coordination compound InChI Key: LANKXUCKJDBQCS-UHFFFAOYSA-N Note:

F O

(v3) (v3)

O Cu 2+ SP-4 (v4) O O

–HC

CH – F

(v3) (v3)

Crystal Phase (1) Description (Crys- References tal Phase) Powder X-ray Dif- Soldatov; Ripmeester; Shergina; Sokolov; Zanina; Gromilov; Dyadin; Journal of the American Chemical fraction Society; vol. 121; nb. 17; (1999); p. 4179 - 4188 ; (from Gmelin), View in Reaxys Crystal Property Description (1) Colour & Other References Properties blue

Soldatov; Ripmeester; Shergina; Sokolov; Zanina; Gromilov; Dyadin; Journal of the American Chemical Society; vol. 121; nb. 17; (1999); p. 4179 - 4188 ; (from Gmelin), View in Reaxys

Crystal System (1) Crystal System References Trigonal

Soldatov; Ripmeester; Shergina; Sokolov; Zanina; Gromilov; Dyadin; Journal of the American Chemical Society; vol. 121; nb. 17; (1999); p. 4179 - 4188 ; (from Gmelin), View in Reaxys

Space Group (1) Space Group 148

Comment (Space Group)

References

a = 24.488 Angstroem, c = 10.604 Angstroem; Z = 9

Soldatov; Ripmeester; Shergina; Sokolov; Zanina; Gromilov; Dyadin; Journal of the American Chemical Society; vol. 121; nb. 17; (1999); p. 4179 - 4188 ; (from Gmelin), View in Reaxys

NMR Spectroscopy (1) 1 of 1

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy)

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Comment (NMR Spectroscopy)

Signals given

Soldatov; Ripmeester; Shergina; Sokolov; Zanina; Gromilov; Dyadin; Journal of the American Chemical Society; vol. 121; nb. 17; (1999); p. 4179 - 4188 ; (from Gmelin), View in Reaxys

Reaxys ID 17532656 View in Reaxys

303/383

O -1

H2 C C H2

Zn 2+

O –O

CH 2 H2 C

O– O

Chemical Name: [Zn(II)(m-isophthalate)(1,2-bis(40pyridyl)ethane)]*benzaldehyde Linear Structure Formula: Zn(2+)*(COOCH2)2C6H4 (2-)*(C H N)2C H *99C H CHO=[Zn[(COOCH )2C H ] 5 4 2 4 6 5 2 6 4 [(C5H4N)2C2H4]]*99C6H5CHO Molecular Formula: (x)C7H6O*C10H8O4*C12H12N2*Zn InChI Key: NABNDCYWDWCYRB-UHFFFAOYSA-L Note:

Crystal Phase (2) Description (Crys- References tal Phase) Structure of the solid

Bourne; Lu; Moulton; Zaworotko; Chemical Communications; nb. 9; (2001); p. 861 - 862 ; (from Gmelin), View in Reaxys

Single Crystal Xray Diffraction

Bourne; Lu; Moulton; Zaworotko; Chemical Communications; nb. 9; (2001); p. 861 - 862 ; (from Gmelin), View in Reaxys

Crystal System (1) Crystal System References Monoclinic Space Group (1) Space Group 14

Bourne; Lu; Moulton; Zaworotko; Chemical Communications; nb. 9; (2001); p. 861 - 862 ; (from Gmelin), View in Reaxys Comment (Space Group)

References

a = 10.437 AngBourne; Lu; Moulton; Zaworotko; Chemical Communications; nb. 9; (2001); p. 861 stroem, b = 862 ; (from Gmelin), View in Reaxys 18.516 Angstroem, c = 15.190 Angstroem, β = 90.119; T = -100 Deg C; atomic positions available

Reaxys ID 17534546 View in Reaxys

304/383

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Linear Structure Formula: Fe(3+)*HB((C6H5)2C3N2H)2(C6H5C3N2HC6H4O)(2-)*OCC6H5 (1-)=HB((C H )2C N H)2(C H C N HC H O)Fe(OCC H ) 6 5 3 2 6 5 3 2 6 4 6 5 Molecular Formula: C7H5O*C45H33BN6O*Fe Molecular Weight: 845.571 Type of Substance: Coordination compound InChI Key: QNOOFOKVVVNTHN-UHFFFAOYSA-M Note:

O –C

Fe 3+

H –B

O–

N N

Crystal Property Description (1) Colour & Other References Properties green

Hegg, Eric L.; Ho, Raymond Y. N.; Que Jr., Lawrence; Journal of the American Chemical Society; vol. 121; nb. 9; (1999); p. 1972 - 1973 ; (from Gmelin), View in Reaxys

UV/VIS Spectroscopy (1) 1 of 1

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

not given

Comment (UV/VIS Spectroscopy)

400 nm - 800 nm

Hegg, Eric L.; Ho, Raymond Y. N.; Que Jr., Lawrence; Journal of the American Chemical Society; vol. 121; nb. 9; (1999); p. 1972 - 1973 ; (from Gmelin), View in Reaxys

Reaxys ID 17542310 View in Reaxys

305/383 Linear Structure Formula: VO(3+)*PO4 (3-)*0.99C6H5CHO=VOPO4*0.99C6H5CHO Molecular Formula: 0C7H6O*OV*O4P Molecular Weight: 266.975 InChI Key: RVWXGSRBQABPAR-UHFFFAOYSA-K Note:

H 0.99

(v2)

–O

3+V

O–

P O–O

Crystal Phase (2) Description (Crys- References tal Phase) Structure of the solid

Melanova, Klara; Benes, Ludvik; Zima, Vitezslav; Votinsky, Jiri; Journal of Solid State Chemistry; vol. 157; nb. 1; (2001); p. 50 - 55 ; (from Gmelin), View in Reaxys

Powder X-ray Dif- Melanova, Klara; Benes, Ludvik; Zima, Vitezslav; Votinsky, Jiri; Journal of Solid State Chemistry; vol. fraction 157; nb. 1; (2001); p. 50 - 55 ; (from Gmelin), View in Reaxys Crystal System (1) Crystal System References Tetragonal Space Group (1) Comment (Space Group)

Melanova, Klara; Benes, Ludvik; Zima, Vitezslav; Votinsky, Jiri; Journal of Solid State Chemistry; vol. 157; nb. 1; (2001); p. 50 - 55 ; (from Gmelin), View in Reaxys References

a = 6.22 AngMelanova, Klara; Benes, Ludvik; Zima, Vitezslav; Votinsky, Jiri; Journal of Solid State Chemistry; vol. stroem, c = 11.68 157; nb. 1; (2001); p. 50 - 55 ; (from Gmelin), View in Reaxys Angstroem; atom-

201/286

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ic positions available

Reaxys ID 17544888 View in Reaxys

306/383 Chemical Name: (benzaldehyde)trichloro(N,N-dimethylformamide)(2-propoxo)titanium(IV) Linear Structure Formula: Ti(4+)*3Cl(1-)*C6H5CHO*(CH3)2NCHO*(CH3)2CHO(1-)=[C3H7O(O CHC6H5)TiCl3(CH3)2NCHO] Molecular Formula: C3H7NO*C3H7O*C7H6O*3Cl*Ti Molecular Weight: 392.546 Type of Substance: Coordination compound InChI Key: IFSDRIPAFNJKQE-UHFFFAOYSA-M Note:

O– O

3 Cl – Ti4+

Crystal Property Description (1) Colour & Other References Properties orange

Hwang, Tyng-Yuh; Cho, Jian-Yang; Jiang, Ming-Ke; Gau, Han-Mou; Inorganica Chimica Acta; vol. 303; nb. 2; (2000); p. 190 - 198 ; (from Gmelin), View in Reaxys

NMR Spectroscopy (2) 1 of 2

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- chloroform-d1 scopy) Comment (NMR Spectroscopy)

Signals given

Hwang, Tyng-Yuh; Cho, Jian-Yang; Jiang, Ming-Ke; Gau, Han-Mou; Inorganica Chimica Acta; vol. 303; nb. 2; (2000); p. 190 - 198 ; (from Gmelin), View in Reaxys 2 of 2

Description (NMR Spec- Spectrum; Linewidth of NMR absorption troscopy) Nucleus (NMR Spectroscopy)

Coupling Nuclei

Solvents (NMR Spectro- chloroform-d1 scopy) Temperature (NMR Spectroscopy) [°C]

-80 - 20

Comment (NMR Spectroscopy)

Signals given

Hwang, Tyng-Yuh; Cho, Jian-Yang; Jiang, Ming-Ke; Gau, Han-Mou; Inorganica Chimica Acta; vol. 303; nb. 2; (2000); p. 190 - 198 ; (from Gmelin), View in Reaxys IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

nujol

Comment (IR Spectroscopy)

451 cm**-1 - 1637 cm**-1

Hwang, Tyng-Yuh; Cho, Jian-Yang; Jiang, Ming-Ke; Gau, Han-Mou; Inorganica Chimica Acta; vol. 303; nb. 2; (2000); p. 190 - 198 ; (from Gmelin), View in Reaxys

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Reaxys ID 17544889 View in Reaxys

307/383 Chemical Name: (benzaldehyde)trichloro(dimethylsulfoxide)(2propoxo)titanium(IV) Linear Structure Formula: Ti(4+)*3Cl(1-)*C6H5CHO*(CH3)2SO*(CH3)2CHO(1-)=[C3H7O(C6H5 CHO)TiCl3(CH3)2SO] Molecular Formula: C2H6OS*C3H7O*C7H6O*3Cl*Ti Molecular Weight: 397.586 Type of Substance: Coordination compound InChI Key: XSTLMMRFOPMEAX-UHFFFAOYSA-M Note:

O S

O– O

3 Cl – Ti4+

Conformation (1) Object of Investi- References gation Conformation

Hwang, Tyng-Yuh; Cho, Jian-Yang; Jiang, Ming-Ke; Gau, Han-Mou; Inorganica Chimica Acta; vol. 303; nb. 2; (2000); p. 190 - 198 ; (from Gmelin), View in Reaxys

Crystal Property Description (1) Colour & Other References Properties orange

Hwang, Tyng-Yuh; Cho, Jian-Yang; Jiang, Ming-Ke; Gau, Han-Mou; Inorganica Chimica Acta; vol. 303; nb. 2; (2000); p. 190 - 198 ; (from Gmelin), View in Reaxys

NMR Spectroscopy (2) 1 of 2

Description (NMR Spec- Spectrum; Linewidth of NMR absorption troscopy) Nucleus (NMR Spectroscopy)

Coupling Nuclei

Solvents (NMR Spectro- chloroform-d1 scopy) Temperature (NMR Spectroscopy) [°C]

-80 - 20

Comment (NMR Spectroscopy)

Signals given

Hwang, Tyng-Yuh; Cho, Jian-Yang; Jiang, Ming-Ke; Gau, Han-Mou; Inorganica Chimica Acta; vol. 303; nb. 2; (2000); p. 190 - 198 ; (from Gmelin), View in Reaxys 2 of 2

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- chloroform-d1 scopy) Comment (NMR Spectroscopy)

Signals given

Hwang, Tyng-Yuh; Cho, Jian-Yang; Jiang, Ming-Ke; Gau, Han-Mou; Inorganica Chimica Acta; vol. 303; nb. 2; (2000); p. 190 - 198 ; (from Gmelin), View in Reaxys IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

nujol

Comment (IR Spectroscopy)

455 cm**-1 - 1682 cm**-1

Hwang, Tyng-Yuh; Cho, Jian-Yang; Jiang, Ming-Ke; Gau, Han-Mou; Inorganica Chimica Acta; vol. 303; nb. 2; (2000); p. 190 - 198 ; (from Gmelin), View in Reaxys

203/286

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Reaxys ID 17624275 View in Reaxys F

Chemical Name: [(η2-PhCO)Pd(CF3COO)] Linear Structure Formula: Pd(2+)*C6H5CO(1-)*CF3COO(1-)=[(C6H5CO)Pd(CF3COO)] Molecular Formula: C2F3O2*C7H5O*Pd Molecular Weight: 324.552 Type of Substance: Coordination compound InChI Key: QAOOFWRIKQZLTD-UHFFFAOYSA-M Note:

F F Pd2+

308/383

O– –C

IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

trifluoroacetic acid

Temperature (IR Spectroscopy) [°C]

Signals [cm-1]

1500

Kalinovskii; Gel'bshtein; Pogorelov; Russian Journal of General Chemistry; vol. 71; nb. 9; (2001); p. 1463 1466 ; (from Gmelin), View in Reaxys

Reaxys ID 17655505 View in Reaxys

309/383 Chemical Name: trans-[PhCOPd(DMF)(PPh3)2]PhCOO Linear Structure Formula: C6H5CO(1-)*Pd(2+)*(CH3)2NCHO*2P(C6H5)3*C6H5COO(1-)=[C6H5 COPd((CH3)2NCHO)(P(C6H5)3)2]C6H5COO Molecular Formula: C3H7NO*C7H5O*C7H5O2*2C18H15P*Pd Molecular Weight: 930.328 Type of Substance: Coordination compound InChI Key: VKUBPAGUHHMTHM-UHFFFAOYSA-M Note:

O C– O O– N

Pd2+

2 P

Conformation (1) Object of Investi- References gation Conformation

Jutand, Anny; Negri, Serge; De Vries, Johannes G.; European Journal of Inorganic Chemistry; nb. 7; (2002); p. 1711 - 1717 ; (from Gmelin), View in Reaxys

NMR Spectroscopy (1) 1 of 1

Nucleus (NMR Spectroscopy)

31P

Solvents (NMR Spectro- dimethylformamide; acetone-d6 scopy) Temperature (NMR Spectroscopy) [°C]

Comment (NMR Spectroscopy)

Signals given

Jutand, Anny; Negri, Serge; De Vries, Johannes G.; European Journal of Inorganic Chemistry; nb. 7; (2002); p. 1711 - 1717 ; (from Gmelin), View in Reaxys

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Reaxys ID 17655515 View in Reaxys

310/383 Chemical Name: trans-[PhCOPd(DMF)(PPh3)2]CF3SO3 Linear Structure Formula: C6H5CO(1-)*Pd(2+)*(CH3)2NCHO*2P(C6H5)3*O3SCF3 (1-)=[C H COPd((CH )2NCHO)(P(C H )3)2]O SCF 6 5 3 6 5 3 3 Molecular Formula: CF3O3S*C3H7NO*C7H5O*2C18H15P*Pd Molecular Weight: 958.283 Type of Substance: Coordination compound InChI Key: DAJTZPVSVAVYNP-UHFFFAOYSA-M Note:

O N O C– F

O– SO O

F F

Pd2+

2 P

Conformation (1) Object of Investi- References gation Conformation

Jutand, Anny; Negri, Serge; De Vries, Johannes G.; European Journal of Inorganic Chemistry; nb. 7; (2002); p. 1711 - 1717 ; (from Gmelin), View in Reaxys

NMR Spectroscopy (1) 1 of 1

Nucleus (NMR Spectroscopy)

31P

Solvents (NMR Spectro- dimethylformamide; acetone-d6 scopy) Comment (NMR Spectroscopy)

Signals given

Jutand, Anny; Negri, Serge; De Vries, Johannes G.; European Journal of Inorganic Chemistry; nb. 7; (2002); p. 1711 - 1717 ; (from Gmelin), View in Reaxys

Reaxys ID 17655566 View in Reaxys

311/383 Chemical Name: [(PhCO)Pd(dimethylformamide)(1,3-bis(diphenylphosphino)propane)]PhCOO Linear Structure Formula: C6H5CO(1-)*Pd(2+)*(CH3)2NCHO*(C6H5)2PCH2CH2CH2P(C6H5)2 *C6H5COO(1-)=[C6H5COPd((CH3)2NCHO) (((C6H5)2PCH2)2CH2)]C6H5COO Molecular Formula: C3H7NO*C7H5O*C7H5O2*C27H26P2*Pd Molecular Weight: 818.197 Type of Substance: Coordination compound InChI Key: VTSNEBSAEFDWFS-UHFFFAOYSA-M Note:

O C–

O O– O N

Pd2+

NMR Spectroscopy (1) 1 of 1

Nucleus (NMR Spectroscopy)

31P

Coupling Nuclei

31P

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Solvents (NMR Spectro- dimethylformamide; acetone-d6 scopy) Comment (NMR Spectroscopy)

Signals given

Jutand, Anny; Negri, Serge; De Vries, Johannes G.; European Journal of Inorganic Chemistry; nb. 7; (2002); p. 1711 - 1717 ; (from Gmelin), View in Reaxys

Reaxys ID 17810396 View in Reaxys

312/383 Chemical Name: benzoyl(iodo)-trans-bis[(3-polysilanoxylpropyl)(tetrahydrofuranyl-2-methyl)phosphine-P]palladium(II) Linear Structure Formula: Pd(2+)*I(1-)*C6H5CO(1-)*C28H40O13P2Si6=PdI(C6H5CO) (C28H40O13P2Si6) Molecular Formula: C7H5O*C28H40O13P2Si6*I*Pd Molecular Weight: 1153.52 Type of Substance: Coordination compound InChI Key: ZRHZBMHPOCHBCE-UHFFFAOYSA-M Note:

O C– I–

Pd2+

C 28H 40O13P2Si6

Crystal Property Description (1) Colour & Other References Properties yellow

Lindner, Ekkehard; Schreiber, Rudolf; Schneller, Theodor; Wegner, Peter; Mayer, Hermann A.; Gpel, Wolfgang; Ziegler, Christiane; Inorganic Chemistry; vol. 35; nb. 2; (1996); p. 514 - 525 ; (from Gmelin), View in Reaxys

Further Information (1) Description (Fur- References ther Information) Colloid chemical behaviour

NMR Spectroscopy (3) 1 of 3

Nucleus (NMR Spectroscopy)

31P

Solvents (NMR Spectro- solid scopy) Comment (NMR Spectroscopy)

Signals given

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- solid scopy) Comment (NMR Spectroscopy)

Signals given

Nucleus (NMR Spectroscopy)

29Si

Solvents (NMR Spectro- solid scopy) Comment (NMR Spectroscopy)

Signals given

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Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

KBr

Signals [cm-1]

1640

Reaxys ID 17810397 View in Reaxys

313/383 Chemical Name: benzoyl(iodo)-trans-bis[(2-methoxyethyl)phenyl(3-polysilanoxylpropyl)phosphine-P](phenyl)palladium(II) Linear Structure Formula: Pd(2+)*I(1-)*C6H5CO(1-)*C24H36O13P2Si6=PdI(C6H5CO) (C24H36O13P2Si6) Molecular Formula: C7H5O*C24H36O13P2Si6*I*Pd Molecular Weight: 1101.44 Type of Substance: Coordination compound InChI Key: ZRHZBMHPOCHBCE-UHFFFAOYSA-M Note:

O C– I–

Pd2+

C 24H 36O13P2Si6

Crystal Property Description (1) Colour & Other References Properties yellow

Further Information (1) Description (Fur- References ther Information) Colloid chemical behaviour

NMR Spectroscopy (3) 1 of 3

Nucleus (NMR Spectroscopy)

31P

Solvents (NMR Spectro- solid scopy) Comment (NMR Spectroscopy)

Signals given

Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- solid scopy) Comment (NMR Spectroscopy)

Signals given

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3 of 3

Nucleus (NMR Spectroscopy)

29Si

Solvents (NMR Spectro- solid scopy) Comment (NMR Spectroscopy)

Signals given

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

KBr

Signals [cm-1]

1646

Reaxys ID 18183372 View in Reaxys

314/383 Chemical Name: [(PhCO)Pd(dimethylformamide)(1,3-bis(dimethylphosphino)propane)]BF4 Linear Structure Formula: C6H5CO(1-)*Pd(2+)*(CH3)2NCHO*(C6H5)2PCH2CH2CH2P(C6H5)2 *BF4 (1-)=[C6H5COPd((CH3)2NCHO)(((C6H5)2PCH2)2CH2)]BF4 Molecular Formula: BF4*C3H7NO*C7H5O*C27H26P2*Pd Molecular Weight: 783.886 Type of Substance: Coordination compound InChI Key: RHGGZUPGBSCYEW-UHFFFAOYSA-N Note:

O C–

O N

Pd2+

(v1) F– (v4)

(v1)

–F

B3+– – F F (v1)

(v1)

NMR Spectroscopy (1) 1 of 1

Nucleus (NMR Spectroscopy)

31P

Coupling Nuclei

31P

Solvents (NMR Spectro- dimethylformamide; acetone-d6 scopy) Comment (NMR Spectroscopy)

Signals given

Jutand, Anny; Negri, Serge; De Vries, Johannes G.; European Journal of Inorganic Chemistry; nb. 7; (2002); p. 1711 - 1717 ; (from Gmelin), View in Reaxys

Reaxys ID 18236162 View in Reaxys

315/383

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Chemical Name: [(tetratolylporphyrin)Ti(η2-OCH(Ph))] Linear Structure Formula: (NCCHCHCCC6H4CH3)4(2-)*Ti(2+)*OC(H)C6H5=[((NCCHCHCCC 6H4CH3)4)Ti(OCH(C6H5))] Molecular Formula: C7H6O*C48H36N4*Ti Molecular Weight: 822.845 Type of Substance: Coordination compound InChI Key: ZYMCMKLYENEEOJ-UHFFFAOYSA-N Note:

Ti2+

C 48H 36N 4( 2-)

NMR Spectroscopy (1) 1 of 1

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- hexane scopy) Comment (NMR Spectroscopy)

Signals given

Du, Guodong; Mirafzal, Gholam A.; Woo, L. Keith; Organometallics; vol. 23; nb. 18; (2004); p. 4230 - 4235 ; (from Gmelin), View in Reaxys

Reaxys ID 18336753 View in Reaxys

316/383 Chemical Name: benzoic aldehyde; butyl acetate; butyl alcohol; butyl butyrate; butyl isovalerate; butyric acid; caproic acid; caprylic alcohol; damascenone; γ-decalactone; ethyl butyrate; 2-ethyl-1-hexanol; essence orange brazil; cis-3-hexenol; cis-3hexenyl acetate; heptyl butyrate; hexyl alcohol; hexyl caproate; β-ionone; δ-nonalactone; γ-undecenolactone; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: butan-1-ol; hexan-1-ol; 2-ethyl-nhexanol; 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1one; n-butyric n-butyl ester; 4-(2,6,6-trimethyl-1-cyclohexenyl-1yl)-3-buten-2-one; (Z)-3-hexenyl acetate; heptyl butanoate; nhexyl-γ-butyrolactone; [3H]-Caproic acid; butyl isovalerate; delta-Nonalactone; n-hexyl n-hexanoate; acetic acid n-butyl ester; butyric acid; benzaldehyde; ethyl (2RS,3SR)-3-methylpropanoate; cis-3-hexene-1-ol; Tropicalonereg; Composition: Comp. Conc.: 1.0 g; 1.0 g; 1.6 g; 3.1 g; 4.7 g; 21 g; 52.6 g; 78.8 g; 79 g; 105 g; 105.10 g; 1.0 g; 42 g; 1.0 g; 1.6 g; 52.6 g; 157.7 g; 157.7 g; 2.5 g Note:

No Structure

Use (2) Use Pattern

References

food flavoring formulation

Patent; V. Mane Fils; US2008/125345; (2008); (A1) English, View in Reaxys

passion fruit flavoring

Patent; V. Mane Fils; US2008/125345; (2008); (A1) English, View in Reaxys

Reaxys ID 18355004 View in Reaxys

317/383 Chemical Name: α-ionone; β-ionone; abrac neryl acetate; acetophenone; acetyl isoeugenol; aldehyde C10; anisaldehyde; benzaldehyde; benzyl acetate; bergamyl acetate; bios de gaiac ess.; cetone miel; citronellal c; Cyclamen aldehyde .(R).; ethyl linalol; Florol.(R).; geranyl acetate; Globanone .(R).; Indolarome .(R).; linalol oxide; linalyl acetate; Mayol .(R). methyl benzoate; methyl dihydrojasmonate; methyl isoeugenol; neroline; phenylacetic acid; phenylethyl alcohol; terpenyl acetate; terpineol; tetrahydrolinalol; vanilline; Velvione .(R).; mixture of

No Structure

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Type of Substance: mixture (composition partially given) Composition: Comp. Name: 4-methylene-2-(2,2,3-trimethylcyclopent-3-enylmethyl)-tetrahydro-pyran; 4-methyl-6-(2,2,3-trimethyl-cyclopent-3-enylmethyl)-3,6-dihydro-2H-pyran; 4-methyl-2-(2,2,3-trimethyl-cyclopent-3-enylmethyl)-3,6-dihydro-2Hpyran; benzyloxyacetoaldehyde; trans-3,7-dimethyl-2,6-octadien-1-yl acetate; 3-hydroxy-3,7-dimethyl-1,6-octadiene acetate; 2-phenyl-ethanol; benzaldehyde; benzoic acid methyl ester; methyl 3-oxo-2-pentyl-1-cyclopentaneacetate; (E)-alphaIonone; 4-(2,6,6-trimethyl-1-cyclohexenyl-1-yl)-3-buten-2-one; Methylisoeugenol; 2-ethoxynaphthalene; 1,1-dimethyl-1-(4methylcyclohex-3-enyl)methanol; acetophenone; phenylacetic acid; isoeugenyl acetate Composition: Comp. Conc.: 10 g; 10 g; 10 g; 5 g; 7 g; 45 g; 130 g; 2 g; 2 g; 40 g; 30 g; 10 g; 2 g; 15 g; 85 g; 5 g; 2 g; 5 g Note: Use (1) Use Pattern

References

composition of Patent; V. MANE FILS; US2008/138297; (2008); (A1) English, View in Reaxys the honeysuckle type showed a greener note, reminding petitgrain essence, with a light orange blossom undertone

Reaxys ID 18447822 View in Reaxys

318/383 Chemical Name: allyl caproate; allyl cyclohexyl propionate; aphermate; bacdanol; benzaldehyde; benzyl salicylate; benzyl acetate; citronellol; cyclacet; cyclamen aldehyde; damascenone; tricyclodecenyl propionate; dihydro iso jasmonate; dihydromyrcenol; dynascone; ethyl 2-methylbutyrate; ethyl butyrate; florhydral; Galaxolide 50 IPM; hedione; helional; cis-3-hexenyl acetate; cis-3-hexenyl salicylate; hexyl acetate; tetrahydrolinalool; ionone alpha; cis-jasmone; lilial; d-limonene; linalyl acetate; magnolan; melonal; dimethyl benzyl carbinyl butyrate; methyl pamplemousse; methyl phenyl carbinyl acetate; muscone; 2,6-nonadienal; 2,6-nonadien-1-ol; phenoxy ethyl isobutyrate; phenyl ethyl alcohol; sinensal; triplal; γ-undecalactone; undecavertol; vanillin; Verdox; Vertofix; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: (R)-(+)-limonene; Ethyl 2-methylbutyrate; ethyl (2RS,3SR)-3-methylpropanoate; 1-acetyloxyethylbenzene; n-hexyl acetate; 1,1,5-trimethyl-6-heptenol; allyl hexanoate; benzyloxyacetoaldehyde; 3-hydroxy-3,7-dimethyl-1,6-octadiene acetate; (Z)-3-hexenyl acetate; 3,7-dimethyloct-6-en-1-ol; 2,6-dimethyl-5-hepten-1-al; 3,7-dimethyl-3-octanol; 2-methyl-3-(4-tert-butylphenyl)-propanal; 2-phenyl-ethanol; benzaldehyde; 2,6-nonadienal; 2-methyl-3-(para-isopropylphenyl)-propionaldehyde; 2-phenoxyethyl isobutyrate; allyl 3-cyclohexylpropionate; (E)-alpha-Ionone; 2,6-nonadien-1-ol; 3-methyl-2-(cis-2-penten-1-yl)-2-cyclopenten-1-one; α,α-dimethyl phenethyl butyrate; methyl 3-oxo-2-pentyl-1-cyclopentaneacetate; GALAXOLIDE; 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one; 5-ethyl-5-phenyl barbituric acid; 5-heptyl-dihydro-furan-2-one; acetyl cedrene; 2-hydroxybenzoic acid benzyl ester; (3Z)-hex-3-enyl 2-hydroxybenzoate; vanillin Note:

No Structure

Use (1) Use Pattern

References

210/286

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Bamboo and cucumber fragrance

Patent; QUEST INTERNATIONAL SERVICES B.V.; WO2008/90397; (2008); (A1) English, View in Reaxys

Reaxys ID 18515016 View in Reaxys

319/383 Chemical Name: benzaldehyde; ethyl vanillin; isopropyl myristate; Santalex T; muxture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; 3-Ethoxy-4-hydroxy-benzaldehyde; myristic acid isopropyl ester Composition: Comp. Conc.: 5 weight percent; 22 weight percent; 9 weight percent Note:

No Structure

Pharmacological Data (2) 1 of 2

Comment (Pharmacological Data)

Bioactivities present

Patent; Takasago International Corporation; EP1964541; (2008); (A1) English, View in Reaxys 2 of 2

Effect (Pharmacological Data)

anti-bacterial

Species or Test-System (Pharmacological Data)

Pseudomonas aeruginosa ATCC 15442

Method (Pharmacological Data)

Test examples Anti-Bacterial Test Method Materials were dissolved in ethanol (or deionized water in the case of water soluble preservatives) to a concentration of 100 mg/ml. 30 μl of this solution added to 3 ml deionized water gave a final concentration of 0.1percent. (If necessary, solutions are sonicated for 15 minutes and allowed to equilibrate back to ambient temperature.) Bacterial cultures were added to this solution, mixed on a vortex mixer and a clock started. After 3 days, an aliquot is sampled and added to a D/E (Dey/ Engley) neutralization broth (marketed by Becton and Dickinson Cy) and plated onto solid media. Bacterial colonies are counted after overnight incubation. The selected indicator microorganism was Pseudomonas aeruginosa ATCC 15442. All results are quoted as the reduction in activity expressed as a logarithm to the base 10 measured after 3 days incubation and compared with the inocculum unless otherwise noted. All percentages are quoted as weight per unit volume (e.g. g/ml) unless indicated otherwise.Test example 9 This test example 9 repeats test example 8, but replacing the 0.1percent phenoxyethanol with 0.05percent Dowicil 200. Thus in every case the perfume and Dowicil combination is more effective than either perfume or Dowicil alone. A dose of 0.05percent Dowicil 200 in the same test gave 1.3 log reduction, compared with the ethanol solvent control.

Location

Page/Page column 16-19

Comment (Pharmacological Data)

No effect

Patent; Takasago International Corporation; EP1964541; (2008); (A1) English, View in Reaxys

Reaxys ID 18515017 View in Reaxys

320/383 Chemical Name: benzaldehyde; ethylene brassylate; isopropyl myristate; Santalex T; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; ethylene brassylate; myristic acid isopropyl ester Composition: Comp. Conc.: 2 weight percent; 53 weight percent; 5 weight percent Note:

No Structure

Pharmacological Data (2) 1 of 2

Comment (Pharmacological Data)

Bioactivities present

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Patent; Takasago International Corporation; EP1964541; (2008); (A1) English, View in Reaxys 2 of 2

Effect (Pharmacological Data)

anti-bacterial

Species or Test-System (Pharmacological Data)

Pseudomonas aeruginosa ATCC 15442

Method (Pharmacological Data)

Test examples Anti-Bacterial Test Method Materials were dissolved in ethanol (or deionized water in the case of water soluble preservatives) to a concentration of 100 mg/ml. 30 μl of this solution added to 3 ml deionized water gave a final concentration of 0.1percent. (If necessary, solutions are sonicated for 15 minutes and allowed to equilibrate back to ambient temperature.) Bacterial cultures were added to this solution, mixed on a vortex mixer and a clock started. After 3 days, an aliquot is sampled and added to a D/E (Dey/ Engley) neutralization broth (marketed by Becton and Dickinson Cy) and plated onto solid media. Bacterial colonies are counted after overnight incubation. The selected indicator microorganism was Pseudomonas aeruginosa ATCC 15442. All results are quoted as the reduction in activity expressed as a logarithm to the base 10 measured after 3 days incubation and compared with the inocculum unless otherwise noted. All percentages are quoted as weight per unit volume (e.g. g/ml) unless indicated otherwise.Test example 8 This test example compares the antibacterial efficacy of 3 different fragrances, formulated according to the invention and in admixture with 0.1percent phenoxyethanol. A dose of 0.1percent phenoxyethanol in the same test gave 0.4 log reduction, compared with the ethanol solvent control, after 3 days the combination of fragrance and preservative is always superior.

Results

title compound treatment showed 0.4 log reduction after 3 days of incubation

Location

Page/Page column 16-18

Patent; Takasago International Corporation; EP1964541; (2008); (A1) English, View in Reaxys

Reaxys ID 18515020 View in Reaxys

321/383 Chemical Name: benzaldehyde; ethylene brassylate; ethylenediamine tetraacetic acid; Santalex T; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: ethylenediaminetetraacetic acid; ethylene brassylate; benzaldehyde Note:

No Structure

Pharmacological Data (2) 1 of 2

Comment (Pharmacological Data)

Bioactivities present

Patent; Takasago International Corporation; EP1964541; (2008); (A1) English, View in Reaxys 2 of 2

Effect (Pharmacological Data)

anti-bacterial

Species or Test-System (Pharmacological Data)

Pseudomonas aeruginosa ATCC 15442

Method (Pharmacological Data)

Test examples Anti-Bacterial Test Method Materials were dissolved in ethanol (or deionized water in the case of water soluble preservatives) to a concentration of 100 mg/ml. 30 μl of this solution added to 3 ml deionized water gave a final concentration of 0.1percent. (If necessary, solutions are sonicated for 15 minutes and allowed to equilibrate back to ambient temperature.) Bacterial cultures were added to this solution, mixed on a vortex mixer and a clock started. After 3 days, an aliquot is sampled and added to a D/E (Dey/ Engley) neutralization broth (marketed by Becton and Dickinson Cy) and plated onto solid media. Bacterial colonies are counted after overnight incubation. The selected indicator microorganism was Pseudomonas aeruginosa ATCC 15442. All results are quoted as the reduction in activity expressed as a logarithm to the base 10 measured after 3 days incubation and compared with the inocculum unless otherwise noted. All percentages are quoted as weight per unit volume (e.g. g/ml) unless indicated otherwise.Test example 3 A mixture of a sequestrant and two fragrance ingredients is compared with the same mixture containing a third fragrance ingredient. Again there is a substantial improvement in antibacterial efficacy from addition of a third fragrance ingredient.

Results

title compound treatment showed 3.6 log reduction after 3 days of incubation

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Location

Page/Page column 16-17

Patent; Takasago International Corporation; EP1964541; (2008); (A1) English, View in Reaxys

Reaxys ID 18515052 View in Reaxys

322/383 Chemical Name: benzaldehyde; Carbomer 951; Carbomer 1342; cetyl palmitate; cetyl alcohol; dimethicone; ethylene brassylate; ethyl vanillin; glycerin; glyceryl monohydroxy stearate; heliotropine; octyldodecyl myristate; Quaternium-22; stearic acid; tetrasodium EDTA; water; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: glycerol; hexadecyl hexadecanoate; hexadecan-1-ol; dimethicone; octadecanoic acid; benzaldehyde; 3-Ethoxy-4-hydroxy-benzaldehyde; piperonal; ethylene brassylate; tetrasodium ethylenediaminetetraacetate; water Composition: Comp. Conc.: 3.00 weight percent; 3.00 weight percent; 1.26 weight percent; 0.60 weight percent; 0.55 weight percent; 0.10 weight percent Note:

No Structure

Use (1) Use Pattern

References

leave-on facial emulsion composition

Patent; Takasago International Corporation; EP1964542; (2008); (A1) English, View in Reaxys

Reaxys ID 18732213 View in Reaxys

O(v3)

5 Cr

323/383

Linear Structure Formula: C6H5CHO*Cr*5CO=[(C6H5CHO)Cr(CO)5] Molecular Formula: 5CO*C7H6O*Cr Molecular Weight: 298.172 Type of Substance: Coordination compound InChI Key: XXCZYAFBOIITQZ-UHFFFAOYSA-N Note:

(v3)

IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

solid matrix

Temperature (IR Spectroscopy) [°C]

-261.16

Comment (IR Spectroscopy)

1816 cm**-1 - 2032 cm**-1

Alamiry, Mohammed A.H.; Brennan, Peter; Long, Conor; Pryce, Mary T.; Journal of Organometallic Chemistry; vol. 693; nb. 17; (2008); p. 2907 - 2914 ; (from Gmelin), View in Reaxys

Reaxys ID 18851895 View in Reaxys

324/383 Chemical Name: essential oil of Stachys Stachys germanica ssp. heldreichii (Boiss.) Hayek, Balkan Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; 1,7,7-trimethyl-bicyclo[2.2.1]heptane-2-one; [1S-(1α,3aα,3bβ, 6aβ, 6bα)]-deca-

No Structure

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hydro-3a-methyl-6-methylene-1-(1-methylethyl)cyclobuta[1,2:3,4]dicyclopentene; 1,5-di-epi-β-bourbonene; (-)-β-Copaene; β-caryophyllene; 4α,5α-epoxyisocaryophyllene; 7,11-dimethyl-3-methylene-1,6,10-dodecatriene; valeranone; (-)-a-Cadinol Note: Pharmacological Data (15) 1 of 15

Comment (Pharmacological Data)

Bioactivities present

Ristic; Lazarevic; Radulovic; Palic; Chemistry of Natural Compounds; vol. 44; nb. 4; (2008); p. 522 - 525, View in Reaxys 2 of 15

Effect (Pharmacological Data)

bactericidal

Species or Test-System (Pharmacological Data)

Escherichia coli

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

20 mm

Ristic; Lazarevic; Radulovic; Palic; Chemistry of Natural Compounds; vol. 44; nb. 4; (2008); p. 522 - 525, View in Reaxys 3 of 15

Effect (Pharmacological Data)

bacteriostatic

Species or Test-System (Pharmacological Data)

Salmonella enteritidis

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

16 mm

Ristic; Lazarevic; Radulovic; Palic; Chemistry of Natural Compounds; vol. 44; nb. 4; (2008); p. 522 - 525, View in Reaxys 4 of 15

Effect (Pharmacological Data)

bacteriostatic

Species or Test-System (Pharmacological Data)

Pseudomonas aeruginosa

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

18 mm

Ristic; Lazarevic; Radulovic; Palic; Chemistry of Natural Compounds; vol. 44; nb. 4; (2008); p. 522 - 525, View in Reaxys 5 of 15

Effect (Pharmacological Data)

fungicidal

Species or Test-System (Pharmacological Data)

Candida albicans

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

20 mm

Ristic; Lazarevic; Radulovic; Palic; Chemistry of Natural Compounds; vol. 44; nb. 4; (2008); p. 522 - 525, View in Reaxys 6 of 15

Effect (Pharmacological Data)

bacteriostatic

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Species or Test-System (Pharmacological Data)

Escherichia coli

Results

no effect

Ristic; Lazarevic; Radulovic; Palic; Chemistry of Natural Compounds; vol. 44; nb. 4; (2008); p. 522 - 525, View in Reaxys 7 of 15

Effect (Pharmacological Data)

bactericidal

Species or Test-System (Pharmacological Data)

Klebsiella pneumoniae

Results

no effect

Ristic; Lazarevic; Radulovic; Palic; Chemistry of Natural Compounds; vol. 44; nb. 4; (2008); p. 522 - 525, View in Reaxys 8 of 15

Effect (Pharmacological Data)

fungistatic

Species or Test-System (Pharmacological Data)

Aspergillus niger

Results

no effect

Ristic; Lazarevic; Radulovic; Palic; Chemistry of Natural Compounds; vol. 44; nb. 4; (2008); p. 522 - 525, View in Reaxys 9 of 15

Effect (Pharmacological Data)

fungicidal

Species or Test-System (Pharmacological Data)

Aspergillus niger

Results

no effect

Ristic; Lazarevic; Radulovic; Palic; Chemistry of Natural Compounds; vol. 44; nb. 4; (2008); p. 522 - 525, View in Reaxys 10 of 15

Effect (Pharmacological Data)

bacteriostatic

Species or Test-System (Pharmacological Data)

Staphylococcus aureus

Results

no effect

Ristic; Lazarevic; Radulovic; Palic; Chemistry of Natural Compounds; vol. 44; nb. 4; (2008); p. 522 - 525, View in Reaxys 11 of 15

Effect (Pharmacological Data)

bactericidal

Species or Test-System (Pharmacological Data)

Staphylococcus aureus

Results

no effect

Ristic; Lazarevic; Radulovic; Palic; Chemistry of Natural Compounds; vol. 44; nb. 4; (2008); p. 522 - 525, View in Reaxys 12 of 15

Effect (Pharmacological Data)

bactericidal

Species or Test-System (Pharmacological Data)

Pseudomonas aeruginosa

Results

no effect

Ristic; Lazarevic; Radulovic; Palic; Chemistry of Natural Compounds; vol. 44; nb. 4; (2008); p. 522 - 525, View in Reaxys 13 of 15

Effect (Pharmacological Data)

fungistatic

Species or Test-System (Pharmacological Data)

Candida albicans

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Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

22 mm

Ristic; Lazarevic; Radulovic; Palic; Chemistry of Natural Compounds; vol. 44; nb. 4; (2008); p. 522 - 525, View in Reaxys 14 of 15

Effect (Pharmacological Data)

bacteriostatic

Species or Test-System (Pharmacological Data)

Klebsiella pneumoniae

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

14 mm

Ristic; Lazarevic; Radulovic; Palic; Chemistry of Natural Compounds; vol. 44; nb. 4; (2008); p. 522 - 525, View in Reaxys 15 of 15

Effect (Pharmacological Data)

bactericidal

Species or Test-System (Pharmacological Data)

Salmonella enteritidis

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

14 mm

Ristic; Lazarevic; Radulovic; Palic; Chemistry of Natural Compounds; vol. 44; nb. 4; (2008); p. 522 - 525, View in Reaxys

Reaxys ID 18851949 View in Reaxys

325/383 Chemical Name: essential oil of Salvia reuterana L. Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzoic acid benzyl ester; 2,6-dimethyl-10-(p-tolyl)-2,6(E)-undecadiene; sclareol; benzaldehyde; 1,1-dimethyl-1-(4-methylcyclohex-3-enyl)methanol; cis-chrysanthemyl acetate; alpha-Farnesene; manoyl oxide; 13-epi-manoyl oxide; epi-manool Note:

No Structure

Pharmacological Data (9) 1 of 9

Comment (Pharmacological Data)

Bioactivities present

Javidnia; Miri; Soltani; Gholami; Khosravi; Chemistry of Natural Compounds; vol. 44; nb. 5; (2008); p. 654 - 658, View in Reaxys 2 of 9

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Aspergillus niger PTCC (5010)

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

7.0 mm

Javidnia; Miri; Soltani; Gholami; Khosravi; Chemistry of Natural Compounds; vol. 44; nb. 5; (2008); p. 654 - 658, View in Reaxys

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3 of 9

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Staphylococcus aureus PTCC (1112)

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

12.3 mm

Javidnia; Miri; Soltani; Gholami; Khosravi; Chemistry of Natural Compounds; vol. 44; nb. 5; (2008); p. 654 - 658, View in Reaxys 4 of 9

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Staphylococcus epidermidis PTCC (1114)

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

13.3 mm

Javidnia; Miri; Soltani; Gholami; Khosravi; Chemistry of Natural Compounds; vol. 44; nb. 5; (2008); p. 654 - 658, View in Reaxys 5 of 9

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Escherichia coli PTCC (1330)

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

14.5 mm

Javidnia; Miri; Soltani; Gholami; Khosravi; Chemistry of Natural Compounds; vol. 44; nb. 5; (2008); p. 654 - 658, View in Reaxys 6 of 9

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Bacillus subtilis PTCC (1023)

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

6.0 mm

Javidnia; Miri; Soltani; Gholami; Khosravi; Chemistry of Natural Compounds; vol. 44; nb. 5; (2008); p. 654 - 658, View in Reaxys 7 of 9

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Salmonella typhi PTCC (1639)

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

14.0 mm

Javidnia; Miri; Soltani; Gholami; Khosravi; Chemistry of Natural Compounds; vol. 44; nb. 5; (2008); p. 654 - 658, View in Reaxys 8 of 9

Effect (Pharmacological Data)

antibacterial

217/286

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Species or Test-System (Pharmacological Data)

Klebsiella pneumoniae PTCC (1053)

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

12.3 mm

Javidnia; Miri; Soltani; Gholami; Khosravi; Chemistry of Natural Compounds; vol. 44; nb. 5; (2008); p. 654 - 658, View in Reaxys 9 of 9

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida albicans PTCC (5027)

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

6.0 mm

Javidnia; Miri; Soltani; Gholami; Khosravi; Chemistry of Natural Compounds; vol. 44; nb. 5; (2008); p. 654 - 658, View in Reaxys

Reaxys ID 20411114 View in Reaxys

326/383

CAS Registry Number: 1233765-23-5 Linear Structure Formula: C4H9NO*C7H6O*C52H50O4 Molecular Formula: C4H9NO*C7H6O*C52H50O4 Molecular Weight: 932.212 InChI Key: BCYTUSGUEXEMLG-UHFFFAOYSA-N Note:

H N

Crystal Phase (1) Description (Crys- Location tal Phase)

References

Dimensions of the supporting inforunit cell mation

Moorthy, Jarugu Narasimha; Natarajan, Palani; Venugopalan; Chemical Communications; vol. 46; nb. 20; (2010); p. 3574 - 3576, View in Reaxys

Crystal System (1) Location Comment (Crystal References System) supporting information

Crystal system given

Moorthy, Jarugu Narasimha; Natarajan, Palani; Venugopalan; Chemical Communications; vol. 46; nb. 20; (2010); p. 3574 - 3576, View in Reaxys

Interatomic Distances and Angles (1) Description Location References Interatomic distances and angles Space Group (1) Location

supporting information

Moorthy, Jarugu Narasimha; Natarajan, Palani; Venugopalan; Chemical Communications; vol. 46; nb. 20; (2010); p. 3574 - 3576, View in Reaxys

Comment (Space Group)

References

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supporting information

Space group(s) given

Moorthy, Jarugu Narasimha; Natarajan, Palani; Venugopalan; Chemical Communications; vol. 46; nb. 20; (2010); p. 3574 - 3576, View in Reaxys

NMR Spectroscopy (1) 1 of 1

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

400

Location

supporting information

Moorthy, Jarugu Narasimha; Natarajan, Palani; Venugopalan; Chemical Communications; vol. 46; nb. 20; (2010); p. 3574 - 3576, View in Reaxys

Reaxys ID 20644317 View in Reaxys

327/383 Chemical Name: essential oil of Daucus crinitus Desf., Alegria Type of Substance: mixture (composition partially given) Composition: Comp. Name: (E)-4-(1-propen-1-yl)phenyl isobutyrate; (E)-4-(1-propen-1-yl)phenyl propionate; Anethol-2methylbutyrate; benzaldehyde; 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene; (dl)-cis-1-octen-3-ol; (1S,5S)-6,6dimethyl-2-methylenebicyclo[3.1.1]heptane; 7-methyl--3-methylen-1,6octadiene; p-mentha-1,8-diene; octanol Note:

No Structure

Pharmacological Data (15) 1 of 15

Comment (Pharmacological Data)

Bioactivities present

Lanfranchi, Don-Antoine; Laouer, Hocine; Kolli, Meriem E.L.; Prado, Soizic; Maulay-Bailly, Christine; Baldovini, Nicolas; Journal of Agricultural and Food Chemistry; vol. 58; nb. 4; (2010); p. 2174 - 2179, View in Reaxys 2 of 15

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Escherichia coli ATCC 9739

Kind of Dosing (Pharmacological Data)

title compound dissolved in DMSO at 1/2, 1/5 and 1/10 dilutions

Type (Pharmacological Data)

inhibition zone

Value of Type (Pharmacological Data)

13 - 15 mm

Effect (Pharmacological Data)

antimycobacterial

Species or Test-System (Pharmacological Data)

Staphylococcus aureus ATCC 6538

Kind of Dosing (Pharmacological Data)

title compound dissolved in DMSO at 1/2, 1/5 and 1/10 dilutions

Further Details (Pharmacological Data)

minimal inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC95

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Value of Type (Pharmacological Data)

2500 μg/ml

Effect (Pharmacological Data)

antiplasmodial

Species or Test-System (Pharmacological Data)

Plasmodium falciparum FcB1

Concentration (Pharmacological Data)

0.1 - 100 μg/ml

Further Details (Pharmacological Data)

chloroquine-resistant FcB1/Colombia strain

Type (Pharmacological Data)

IC50

Value of Type (Pharmacological Data)

26.7 μg/ml

Effect (Pharmacological Data)

cytotoxic

Species or Test-System (Pharmacological Data)

VERO cells

Type (Pharmacological Data)

IC50

Value of Type (Pharmacological Data)

82 μg/ml

Effect (Pharmacological Data)

antioxidative

Species or Test-System (Pharmacological Data)

2,2-diphenyl-1-picrylhydrazyl

Further Details (Pharmacological Data)

radical scavenging activity of compound determined

Type (Pharmacological Data)

IC50

Value of Type (Pharmacological Data)

85000 μg/ml

Effect (Pharmacological Data)

mutagenic

Species or Test-System (Pharmacological Data)

Escherichia coli PQ37

Kind of Dosing (Pharmacological Data)

title compound tested at crude extract, 1/2, 1/5 and 1/10 dilution

Further Details (Pharmacological Data)

SOS-chromotest

Results

no effect

Effect (Pharmacological Data)

antibacterial

220/286

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Species or Test-System (Pharmacological Data)

Staphylococcus aureus ATCC 6538

Kind of Dosing (Pharmacological Data)

title compound dissolved in DMSO at 1/2, 1/5 and 1/10 dilutions

Type (Pharmacological Data)

inhibition zone

Value of Type (Pharmacological Data)

14 - 22 mm

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Staphylococcus hemolyticus

Kind of Dosing (Pharmacological Data)

title compound dissolved in DMSO at 1/2, 1/5 and 1/10 dilutions

Type (Pharmacological Data)

inhibition zone

Value of Type (Pharmacological Data)

9 - 15 mm

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Enterococcus faecalis

Kind of Dosing (Pharmacological Data)

title compound dissolved in DMSO at 1/2, 1/5 and 1/10 dilutions

Type (Pharmacological Data)

inhibition zone

Value of Type (Pharmacological Data)

10 - 20 mm

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Nocardia asteroides ATCC 19247

Kind of Dosing (Pharmacological Data)

title compound dissolved in DMSO at 1/2, 1/5 and 1/10 dilutions

Type (Pharmacological Data)

inhibition zone

Value of Type (Pharmacological Data)

10 - 25 mm

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Salmonella enterica subsp. enterica, Serovar Enteritidis

Kind of Dosing (Pharmacological Data)

title compound dissolved in DMSO at 1/2, 1/5 and 1/10 dilutions

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Type (Pharmacological Data)

inhibition zone

Value of Type (Pharmacological Data)

6 mm

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Aspergillus niger

Kind of Dosing (Pharmacological Data)

title compound dissolved in DMSO at 1/2, 1/5 and 1/10 dilutions

Type (Pharmacological Data)

inhibition zone

Value of Type (Pharmacological Data)

10 - 17 mm

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida albicans

Kind of Dosing (Pharmacological Data)

title compound dissolved in DMSO at 1/2, 1/5 and 1/10 dilutions

Type (Pharmacological Data)

inhibition zone

Value of Type (Pharmacological Data)

12 - 25 mm

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Klebsiella pneumoniae

Kind of Dosing (Pharmacological Data)

title compound dissolved in DMSO at 1/2, 1/5 and 1/10 dilutions

Results

no effect

Reaxys ID 20809816 View in Reaxys

328/383 Chemical Name: (16)O-benzaldehyde Linear Structure Formula: C7H6 (16)O Molecular Formula: C7H6O Molecular Weight: 106.125 InChI Key: HUMNYLRZRPPJDN-PHPKLKTASA-N Note:

16O

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Reaxys ID 21018470 View in Reaxys

329/383 Chemical Name: water distillate of Goniothalamus tapis Miq., roots, Sarawak, primary forest of Sematan, October 2006 Type of Substance: mixture (composition partially given) Composition: Comp. Name: cyperene; (6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol; hedycaryol; trans-γ-cadinene; eremophila-1(10),11-diene; γ-amorphene; 2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane; benzaldehyde; β-elemene; trans-3,7-dimethyl-2,6-octadien-1-yl acetate Note:

No Structure

Pharmacological Data (6) 1 of 6

Comment (Pharmacological Data)

Bioactivities present

Moharam, Bushra Abdulkarim; Jantan, Ibrahim; Ahmad, Fasihuddin Bin; Jalil, Juriyati; Molecules; vol. 15; nb. 8; (2010); p. 5124 - 5138, View in Reaxys 2 of 6

Effect (Pharmacological Data)

AA-induced platelet aggregation; inhibition of

Species or Test-System (Pharmacological Data)

venous blood of human

Concentration (Pharmacological Data)

12.5 - 100 μg/ml

Kind of Dosing (Pharmacological Data)

dissolved in DMSO and diluted with normal saline

Further Details (Pharmacological Data)

AA: arachidonic acid; inhibitory concentration (IC)

Type (Pharmacological Data)

IC50

Value of Type (Pharmacological Data)

85.3 μg/ml

Moharam, Bushra Abdulkarim; Jantan, Ibrahim; Ahmad, Fasihuddin Bin; Jalil, Juriyati; Molecules; vol. 15; nb. 8; (2010); p. 5124 - 5138, View in Reaxys 3 of 6

Effect (Pharmacological Data)

AA-induced platelet aggregation; inhibition of

Species or Test-System (Pharmacological Data)

venous blood of human

Concentration (Pharmacological Data)

12.5 - 100 μg/ml

Kind of Dosing (Pharmacological Data)

dissolved in DMSO and diluted with normal saline

Further Details (Pharmacological Data)

AA: arachidonic acid

Type (Pharmacological Data)

inhibition

Value of Type (Pharmacological Data)

16.36 - 54.47 percent

Moharam, Bushra Abdulkarim; Jantan, Ibrahim; Ahmad, Fasihuddin Bin; Jalil, Juriyati; Molecules; vol. 15; nb. 8; (2010); p. 5124 - 5138, View in Reaxys 4 of 6

Effect (Pharmacological Data)

ADP-induced platelet aggregation; inhibition of

Species or Test-System (Pharmacological Data)

venous blood of human

Concentration (Pharmacological Data)

100 μg/ml

Kind of Dosing (Pharmacological Data)

dissolved in DMSO and diluted with normal saline

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Further Details (Pharmacological Data)

ADP: adenosine diphosphate

Type (Pharmacological Data)

inhibition

Value of Type (Pharmacological Data)

46.79 percent

Moharam, Bushra Abdulkarim; Jantan, Ibrahim; Ahmad, Fasihuddin Bin; Jalil, Juriyati; Molecules; vol. 15; nb. 8; (2010); p. 5124 - 5138, View in Reaxys 5 of 6

Effect (Pharmacological Data)

collagen-induced platelet aggregation; inhibition of

Species or Test-System (Pharmacological Data)

venous blood of human

Concentration (Pharmacological Data)

100 μg/ml

Kind of Dosing (Pharmacological Data)

dissolved in DMSO and diluted with normal saline

Type (Pharmacological Data)

inhibition

Value of Type (Pharmacological Data)

22.95 percent

Moharam, Bushra Abdulkarim; Jantan, Ibrahim; Ahmad, Fasihuddin Bin; Jalil, Juriyati; Molecules; vol. 15; nb. 8; (2010); p. 5124 - 5138, View in Reaxys 6 of 6

Effect (Pharmacological Data)

receptor binding affinity

Species or Test-System (Pharmacological Data)

platelets of rabbit

Concentration (Pharmacological Data)

2.3 - 18.2 μg/ml

Kind of Dosing (Pharmacological Data)

dissolved in DMSO

Further Details (Pharmacological Data)

PAF: platelet activating factor (1-O-octadecyl-2-acetyl-sn-glycero-3-phosphocholine); [3H]PAF was used as radioligand; 74.1 percent inhibition at 18.2 μg/ml for title comp.; 82.6 percent inhibition at 18.2 μg/ml for cedrol; inhibitory concentration (IC); IC50 related to: PAF receptor

Type (Pharmacological Data)

IC50

Value of Type (Pharmacological Data)

5.5 μg/ml

Moharam, Bushra Abdulkarim; Jantan, Ibrahim; Ahmad, Fasihuddin Bin; Jalil, Juriyati; Molecules; vol. 15; nb. 8; (2010); p. 5124 - 5138, View in Reaxys

Reaxys ID 21085034 View in Reaxys

330/383 CAS Registry Number: 1256361-94-0 Chemical Name: protonated cis-benzaldehyde*argon Linear Structure Formula: C6H5CHOH(1+)*Ar Molecular Formula: Ar*C7H7O Molecular Weight: 147.08 Type of Substance: Coordination compound InChI Key: DUPMUHXOJKKISC-UHFFFAOYSA-O Note:

H E + H O

UV/VIS Spectroscopy (1)

224/286

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1 of 1

Description (UV/VIS Spectroscopy)

Spectrum; Band assignment

Solvent (UV/VIS Spectroscopy)

neat (no solvent)

Comment (UV/VIS Spectroscopy)

22500 cm**-1 - 25000 cm**-1

Patzer, Alexander; Zimmermann, Max; Alata, Ivan; Jouvet, Christophe; Dopfer, Otto; Journal of Physical Chemistry A; vol. 114; nb. 48; (2010); p. 12600 - 12604 ; (from Gmelin), View in Reaxys

Reaxys ID 21090897 View in Reaxys

331/383 Chemical Name: water distillate of Pohlia nutans (Hedw.) Lindb. (Mniaceae), moss, Turkey, Guemueshane, Sebinkarahisar-Asarcik, at a height of ca. 1560 m, March 2009 Type of Substance: mixture (composition partially given) Composition: Comp. Name: trans-oct-2-enal; benzaldehyde; (E)-2-decenal; 2,4-trans,cis-decadienal; palmitic aldehyde; ntetradec-1l-ene; n-propyl-nonadecane; (dl)-cis-1-octen-3-ol; nheptadecyl alcohol; n-pentadecyl alcohol Note:

No Structure

Pharmacological Data (9) 1 of 9

Comment (Pharmacological Data)

Bioactivities present

Uecuencue, Osman; Cansu, Tayyibe Beyza; Oezdemlr, Turan; Alpay Karaoglu, Senguel; Yayli, Nurettin; Turkish Journal of Chemistry; vol. 34; nb. 5; (2010); p. 825 - 834, View in Reaxys 2 of 9

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Escherichia coli ATCC35218

Kind of Dosing (Pharmacological Data)

title compound dissolved in hexane to prepare extract stock solution

Further Details (Pharmacological Data)

minimal inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

< 2650 μg/ml

Uecuencue, Osman; Cansu, Tayyibe Beyza; Oezdemlr, Turan; Alpay Karaoglu, Senguel; Yayli, Nurettin; Turkish Journal of Chemistry; vol. 34; nb. 5; (2010); p. 825 - 834, View in Reaxys 3 of 9

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Yersinia pseudotuberculosis ATCC911

Kind of Dosing (Pharmacological Data)

title compound dissolved in hexane to prepare extract stock solution

Further Details (Pharmacological Data)

minimal inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

< 2650 μg/ml

Uecuencue, Osman; Cansu, Tayyibe Beyza; Oezdemlr, Turan; Alpay Karaoglu, Senguel; Yayli, Nurettin; Turkish Journal of Chemistry; vol. 34; nb. 5; (2010); p. 825 - 834, View in Reaxys

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4 of 9

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Pseudomonas aeruginosa ATCC43288

Kind of Dosing (Pharmacological Data)

title compound dissolved in hexane to prepare extract stock solution

Further Details (Pharmacological Data)

minimal inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

< 2650 μg/ml

Uecuencue, Osman; Cansu, Tayyibe Beyza; Oezdemlr, Turan; Alpay Karaoglu, Senguel; Yayli, Nurettin; Turkish Journal of Chemistry; vol. 34; nb. 5; (2010); p. 825 - 834, View in Reaxys 5 of 9

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Enterococcus faecalis ATCC29212

Kind of Dosing (Pharmacological Data)

title compound dissolved in hexane to prepare extract stock solution

Further Details (Pharmacological Data)

minimal inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

< 2650 μg/ml

Uecuencue, Osman; Cansu, Tayyibe Beyza; Oezdemlr, Turan; Alpay Karaoglu, Senguel; Yayli, Nurettin; Turkish Journal of Chemistry; vol. 34; nb. 5; (2010); p. 825 - 834, View in Reaxys 6 of 9

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Staphylococcus aureus ATCC25923

Kind of Dosing (Pharmacological Data)

title compound dissolved in hexane to prepare extract stock solution

Further Details (Pharmacological Data)

minimal inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

< 2650 μg/ml

Uecuencue, Osman; Cansu, Tayyibe Beyza; Oezdemlr, Turan; Alpay Karaoglu, Senguel; Yayli, Nurettin; Turkish Journal of Chemistry; vol. 34; nb. 5; (2010); p. 825 - 834, View in Reaxys 7 of 9

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Bacillus cereus 709 Roma

Kind of Dosing (Pharmacological Data)

title compound dissolved in hexane to prepare extract stock solution

Further Details (Pharmacological Data)

minimal inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

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Value of Type (Pharmacological Data)

< 2650 μg/ml

Uecuencue, Osman; Cansu, Tayyibe Beyza; Oezdemlr, Turan; Alpay Karaoglu, Senguel; Yayli, Nurettin; Turkish Journal of Chemistry; vol. 34; nb. 5; (2010); p. 825 - 834, View in Reaxys 8 of 9

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida albicans ATCC60193

Kind of Dosing (Pharmacological Data)

title compound dissolved in hexane to prepare extract stock solution

Further Details (Pharmacological Data)

minimal inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

662 μg/ml

Uecuencue, Osman; Cansu, Tayyibe Beyza; Oezdemlr, Turan; Alpay Karaoglu, Senguel; Yayli, Nurettin; Turkish Journal of Chemistry; vol. 34; nb. 5; (2010); p. 825 - 834, View in Reaxys 9 of 9

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Saccharomyces cerevisiae RSKK251

Kind of Dosing (Pharmacological Data)

title compound dissolved in hexane to prepare extract stock solution

Further Details (Pharmacological Data)

minimal inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

165 μg/ml

Uecuencue, Osman; Cansu, Tayyibe Beyza; Oezdemlr, Turan; Alpay Karaoglu, Senguel; Yayli, Nurettin; Turkish Journal of Chemistry; vol. 34; nb. 5; (2010); p. 825 - 834, View in Reaxys

Reaxys ID 21218171 View in Reaxys

332/383 Chemical Name: benzaldehyde Linear Structure Formula: C7H6O*H3N Molecular Formula: C7H6O*H3N Molecular Weight: 123.155 InChI Key: UFJAUAOULKQINT-UHFFFAOYSA-N Note:

NH 3

Reaxys ID 21301136 View in Reaxys

333/383

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CAS Registry Number: 85888-34-2 Linear Structure Formula: C7H6O*C36H60O30 Molecular Formula: C7H6O*C36H60O30 Molecular Weight: 1078.98 InChI Key: HCMZTWAXLLHZHF-HAPKRNSXSA-N Note:

OH O O HO

O HO OH

OH HO

OH OH

O HO HO

OH HO

HO OH O

O O HO

UV/VIS Spectroscopy (1) 1 of 1

Solvent (UV/VIS Spectroscopy)

water

Absorption Maxima (UV/ 253 VIS) [nm] Vilar, Marcio; Navarro, Marcelo; Electrochimica Acta; vol. 56; nb. 1; (2010); p. 305 - 313, View in Reaxys

Reaxys ID 21427592 View in Reaxys

334/383 Chemical Name: hydrodistillate of dried hedge mustard (Sysimbrium officinale), leaves, flowers, wild-growing populations, submediterranean region of south Croatia near Split, spring, flowering period Type of Substance: mixture (composition partially given) Composition: Comp. Name: non-2-en-4-one; 2-trans,4-transn-heptadienal; octanol; (E,E)-octa-3,5-dien-2-one; 6,10,14-trimethyl-pentadecan-2-one; 2-(n-pentyl)furan; benzaldehyde; phenylacetaldehyde; para-ethylbenzaldehyde; 2,6-di-t-butyl-4methyl-phenol Note:

No Structure

Pharmacological Data (19) 1 of 19

Comment (Pharmacological Data)

Bioactivities present

Blazevic, Ivica; Radonic, Ani; Mastelic, Josip; Zekic, Marina; Skocibusic, Mirjana; Maravic, Ana; Chemistry and Biodiversity; vol. 7; nb. 8; (2010); p. 2023 - 2034, View in Reaxys 2 of 19

Effect (Pharmacological Data)

antimicrobial

Species or Test-System (Pharmacological Data)

Staphylococcus aureus ATCC 25923

Concentration (Pharmacological Data)

500 μg

Kind of Dosing (Pharmacological Data)

title compound dissolved in 96percent EtOH

Further Details (Pharmacological Data)

the disc-diffusion method

Type (Pharmacological Data)

diameter of the inhibition zones

Value of Type (Pharmacological Data)

12 mm

Blazevic, Ivica; Radonic, Ani; Mastelic, Josip; Zekic, Marina; Skocibusic, Mirjana; Maravic, Ana; Chemistry and Biodiversity; vol. 7; nb. 8; (2010); p. 2023 - 2034, View in Reaxys

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3 of 19

Effect (Pharmacological Data)

antimicrobial

Species or Test-System (Pharmacological Data)

Bacillus cereus ATCC 11778

Concentration (Pharmacological Data)

500 μg

Kind of Dosing (Pharmacological Data)

title compound dissolved in 96percent EtOH

Further Details (Pharmacological Data)

the disc-diffusion method

Type (Pharmacological Data)

diameter of the inhibition zones

Value of Type (Pharmacological Data)

10 mm

Blazevic, Ivica; Radonic, Ani; Mastelic, Josip; Zekic, Marina; Skocibusic, Mirjana; Maravic, Ana; Chemistry and Biodiversity; vol. 7; nb. 8; (2010); p. 2023 - 2034, View in Reaxys 4 of 19

Effect (Pharmacological Data)

antimicrobial

Species or Test-System (Pharmacological Data)

Clostridium perfrigens FNSST 4999

Concentration (Pharmacological Data)

500 μg

Kind of Dosing (Pharmacological Data)

title compound dissolved in 96percent EtOH

Further Details (Pharmacological Data)

the disc-diffusion method

Type (Pharmacological Data)

diameter of the inhibition zones

Value of Type (Pharmacological Data)

30 mm

Blazevic, Ivica; Radonic, Ani; Mastelic, Josip; Zekic, Marina; Skocibusic, Mirjana; Maravic, Ana; Chemistry and Biodiversity; vol. 7; nb. 8; (2010); p. 2023 - 2034, View in Reaxys 5 of 19

Effect (Pharmacological Data)

antimicrobial

Species or Test-System (Pharmacological Data)

Enterococcus faecalis ATCC 29212

Concentration (Pharmacological Data)

500 μg

Kind of Dosing (Pharmacological Data)

title compound dissolved in 96percent EtOH

Further Details (Pharmacological Data)

the disc-diffusion method

Type (Pharmacological Data)

diameter of the inhibition zones

Value of Type (Pharmacological Data)

30 mm

Blazevic, Ivica; Radonic, Ani; Mastelic, Josip; Zekic, Marina; Skocibusic, Mirjana; Maravic, Ana; Chemistry and Biodiversity; vol. 7; nb. 8; (2010); p. 2023 - 2034, View in Reaxys 6 of 19

Effect (Pharmacological Data)

antimicrobial

Species or Test-System (Pharmacological Data)

Micrococcus luteus ATCC 49732

229/286

2016-04-09 17:37:50

Concentration (Pharmacological Data)

500 μg

Kind of Dosing (Pharmacological Data)

title compound dissolved in 96percent EtOH

Further Details (Pharmacological Data)

the disc-diffusion method

Type (Pharmacological Data)

diameter of the inhibition zones

Value of Type (Pharmacological Data)

24 mm

Blazevic, Ivica; Radonic, Ani; Mastelic, Josip; Zekic, Marina; Skocibusic, Mirjana; Maravic, Ana; Chemistry and Biodiversity; vol. 7; nb. 8; (2010); p. 2023 - 2034, View in Reaxys 7 of 19

Effect (Pharmacological Data)

antimicrobial

Species or Test-System (Pharmacological Data)

Aeromonas hydrophila FNSST 050

Concentration (Pharmacological Data)

500 μg

Kind of Dosing (Pharmacological Data)

title compound dissolved in 96percent EtOH

Further Details (Pharmacological Data)

the disc-diffusion method

Type (Pharmacological Data)

diameter of the inhibition zones

Value of Type (Pharmacological Data)

22 mm

Blazevic, Ivica; Radonic, Ani; Mastelic, Josip; Zekic, Marina; Skocibusic, Mirjana; Maravic, Ana; Chemistry and Biodiversity; vol. 7; nb. 8; (2010); p. 2023 - 2034, View in Reaxys 8 of 19

Effect (Pharmacological Data)

antimicrobial

Species or Test-System (Pharmacological Data)

Enterobacter sakazakii FNSST 021

Concentration (Pharmacological Data)

500 μg

Kind of Dosing (Pharmacological Data)

title compound dissolved in 96percent EtOH

Further Details (Pharmacological Data)

the disc-diffusion method

Type (Pharmacological Data)

diameter of the inhibition zones

Value of Type (Pharmacological Data)

11 mm

Blazevic, Ivica; Radonic, Ani; Mastelic, Josip; Zekic, Marina; Skocibusic, Mirjana; Maravic, Ana; Chemistry and Biodiversity; vol. 7; nb. 8; (2010); p. 2023 - 2034, View in Reaxys 9 of 19

Effect (Pharmacological Data)

antimicrobial

Species or Test-System (Pharmacological Data)

Klebsiella pneumoniae FNSST 011

Concentration (Pharmacological Data)

500 μg

Kind of Dosing (Pharmacological Data)

title compound dissolved in 96percent EtOH

230/286

2016-04-09 17:37:50

Further Details (Pharmacological Data)

the disc-diffusion method

Type (Pharmacological Data)

diameter of the inhibition zones

Value of Type (Pharmacological Data)

16 mm

Blazevic, Ivica; Radonic, Ani; Mastelic, Josip; Zekic, Marina; Skocibusic, Mirjana; Maravic, Ana; Chemistry and Biodiversity; vol. 7; nb. 8; (2010); p. 2023 - 2034, View in Reaxys 10 of 19

Effect (Pharmacological Data)

antimicrobial

Species or Test-System (Pharmacological Data)

Escherichia coli FNSST 982

Concentration (Pharmacological Data)

500 μg

Kind of Dosing (Pharmacological Data)

title compound dissolved in 96percent EtOH

Further Details (Pharmacological Data)

the disc-diffusion method

Type (Pharmacological Data)

diameter of the inhibition zones

Value of Type (Pharmacological Data)

19 mm

Blazevic, Ivica; Radonic, Ani; Mastelic, Josip; Zekic, Marina; Skocibusic, Mirjana; Maravic, Ana; Chemistry and Biodiversity; vol. 7; nb. 8; (2010); p. 2023 - 2034, View in Reaxys 11 of 19

Effect (Pharmacological Data)

antimicrobial

Species or Test-System (Pharmacological Data)

Enterobacter cloacae FNSST 111

Concentration (Pharmacological Data)

500 μg

Kind of Dosing (Pharmacological Data)

title compound dissolved in 96percent EtOH

Further Details (Pharmacological Data)

the disc-diffusion method

Type (Pharmacological Data)

diameter of the inhibition zones

Value of Type (Pharmacological Data)

13 mm

Blazevic, Ivica; Radonic, Ani; Mastelic, Josip; Zekic, Marina; Skocibusic, Mirjana; Maravic, Ana; Chemistry and Biodiversity; vol. 7; nb. 8; (2010); p. 2023 - 2034, View in Reaxys 12 of 19

Effect (Pharmacological Data)

antimicrobial

Species or Test-System (Pharmacological Data)

Pseudomonas aeruginosa FNSST 014

Concentration (Pharmacological Data)

500 μg

Kind of Dosing (Pharmacological Data)

title compound dissolved in 96percent EtOH

Further Details (Pharmacological Data)

the disc-diffusion method

Type (Pharmacological Data)

diameter of the inhibition zones

231/286

2016-04-09 17:37:50

Value of Type (Pharmacological Data)

18 mm

Blazevic, Ivica; Radonic, Ani; Mastelic, Josip; Zekic, Marina; Skocibusic, Mirjana; Maravic, Ana; Chemistry and Biodiversity; vol. 7; nb. 8; (2010); p. 2023 - 2034, View in Reaxys 13 of 19

Effect (Pharmacological Data)

antimicrobial

Species or Test-System (Pharmacological Data)

Vibrio alginolyticus FNSST 985

Concentration (Pharmacological Data)

500 μg

Kind of Dosing (Pharmacological Data)

title compound dissolved in 96percent EtOH

Further Details (Pharmacological Data)

the disc-diffusion method

Type (Pharmacological Data)

diameter of the inhibition zones

Value of Type (Pharmacological Data)

14 mm

Blazevic, Ivica; Radonic, Ani; Mastelic, Josip; Zekic, Marina; Skocibusic, Mirjana; Maravic, Ana; Chemistry and Biodiversity; vol. 7; nb. 8; (2010); p. 2023 - 2034, View in Reaxys 14 of 19

Effect (Pharmacological Data)

antimicrobial

Species or Test-System (Pharmacological Data)

Vibrio vulnificus FNSST 983

Concentration (Pharmacological Data)

500 μg

Kind of Dosing (Pharmacological Data)

title compound dissolved in 96percent EtOH

Further Details (Pharmacological Data)

the disc-diffusion method

Type (Pharmacological Data)

diameter of the inhibition zones

Value of Type (Pharmacological Data)

24 mm

Blazevic, Ivica; Radonic, Ani; Mastelic, Josip; Zekic, Marina; Skocibusic, Mirjana; Maravic, Ana; Chemistry and Biodiversity; vol. 7; nb. 8; (2010); p. 2023 - 2034, View in Reaxys 15 of 19

Effect (Pharmacological Data)

antimicrobial

Species or Test-System (Pharmacological Data)

Chryseobacterium indologenes FNSST 721

Concentration (Pharmacological Data)

500 μg

Kind of Dosing (Pharmacological Data)

title compound dissolved in 96percent EtOH

Further Details (Pharmacological Data)

the disc-diffusion method

Type (Pharmacological Data)

diameter of the inhibition zones

Value of Type (Pharmacological Data)

22 mm

Blazevic, Ivica; Radonic, Ani; Mastelic, Josip; Zekic, Marina; Skocibusic, Mirjana; Maravic, Ana; Chemistry and Biodiversity; vol. 7; nb. 8; (2010); p. 2023 - 2034, View in Reaxys

232/286

2016-04-09 17:37:50

16 of 19

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida albicans ATCC 6275

Concentration (Pharmacological Data)

500 μg

Kind of Dosing (Pharmacological Data)

title compound dissolved in 96percent EtOH

Further Details (Pharmacological Data)

the disc-diffusion method

Type (Pharmacological Data)

diameter of the inhibition zones

Value of Type (Pharmacological Data)

15 mm

Blazevic, Ivica; Radonic, Ani; Mastelic, Josip; Zekic, Marina; Skocibusic, Mirjana; Maravic, Ana; Chemistry and Biodiversity; vol. 7; nb. 8; (2010); p. 2023 - 2034, View in Reaxys 17 of 19

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Aspergillus niger ATCC 10231

Concentration (Pharmacological Data)

500 μg

Kind of Dosing (Pharmacological Data)

title compound dissolved in 96percent EtOH

Further Details (Pharmacological Data)

the disc-diffusion method

Type (Pharmacological Data)

diameter of the inhibition zones

Value of Type (Pharmacological Data)

29 mm

Blazevic, Ivica; Radonic, Ani; Mastelic, Josip; Zekic, Marina; Skocibusic, Mirjana; Maravic, Ana; Chemistry and Biodiversity; vol. 7; nb. 8; (2010); p. 2023 - 2034, View in Reaxys 18 of 19

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Saccharomyces cerevisiae FNSST 3728

Concentration (Pharmacological Data)

500 μg

Kind of Dosing (Pharmacological Data)

title compound dissolved in 96percent EtOH

Further Details (Pharmacological Data)

the disc-diffusion method

Type (Pharmacological Data)

diameter of the inhibition zones

Value of Type (Pharmacological Data)

22 mm

Blazevic, Ivica; Radonic, Ani; Mastelic, Josip; Zekic, Marina; Skocibusic, Mirjana; Maravic, Ana; Chemistry and Biodiversity; vol. 7; nb. 8; (2010); p. 2023 - 2034, View in Reaxys 19 of 19

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Penicillium sp. FNSST 3724

233/286

2016-04-09 17:37:50

Concentration (Pharmacological Data)

500 μg

Kind of Dosing (Pharmacological Data)

title compound dissolved in 96percent EtOH

Further Details (Pharmacological Data)

the disc-diffusion method

Type (Pharmacological Data)

diameter of the inhibition zones

Value of Type (Pharmacological Data)

29 mm

Blazevic, Ivica; Radonic, Ani; Mastelic, Josip; Zekic, Marina; Skocibusic, Mirjana; Maravic, Ana; Chemistry and Biodiversity; vol. 7; nb. 8; (2010); p. 2023 - 2034, View in Reaxys

Reaxys ID 21633349 View in Reaxys

335/383 Chemical Name: essential oil of Terminalia chebula, fruits, forests of western India Type of Substance: mixture (composition partially given) Composition: Comp. Name: furfural; hexadecanoic acid; phenylacetaldehyde; 5-methyl-2-furancarboxaldehyde; (Z)-9-octadecenoic acid; 22:1 ω-9; benzaldehyde; n-tetradecanoic acid; 3-methyl-pent-3-en-2-one; 6,10-dimethyl-undecan-2-one Note:

No Structure

Pharmacological Data (2) 1 of 2

Comment (Pharmacological Data)

Bioactivities present

Naik, Dattatraya G.; Puntambekar, Hemalata; Anantpure, Priyanka; Chemistry and Biodiversity; vol. 7; nb. 5; (2010); p. 1303 - 1310, View in Reaxys 2 of 2

Effect (Pharmacological Data)

repellent

Species or Test-System (Pharmacological Data)

Apis florea, honeybee

Concentration (Pharmacological Data)

5 - 80 mg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in liquid paraffin

Type (Pharmacological Data)

maximum effect concentration

Value of Type (Pharmacological Data)

50 mg/ml

Naik, Dattatraya G.; Puntambekar, Hemalata; Anantpure, Priyanka; Chemistry and Biodiversity; vol. 7; nb. 5; (2010); p. 1303 - 1310, View in Reaxys

Reaxys ID 21790713 View in Reaxys

336/383 CAS Registry Number: 1334552-99-6 Chemical Name: dimesitylsilanediol*PhCHO; Mes2Si(OH)2*PhCHO Linear Structure Formula: C7H6O*C18H24O2Si Molecular Formula: C7H6O*C18H24O2Si Molecular Weight: 406.597 InChI Key: UFPQNIOISZHDOA-UHFFFAOYSA-N Note:

OH O

234/286

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Crystal Phase (2) Description (Crys- References tal Phase) Crystal growth

Tran, Ngon T.; Min, Taewoo; Franz, Annaliese K.; Chemistry - A European Journal; vol. 17; nb. 36; (2011); p. 9897 - 9900, View in Reaxys

Dimensions of the Tran, Ngon T.; Min, Taewoo; Franz, Annaliese K.; Chemistry - A European Journal; vol. 17; nb. 36; (2011); unit cell p. 9897 - 9900, View in Reaxys Crystal System (1) Comment (Crystal References System) Crystal system given

Tran, Ngon T.; Min, Taewoo; Franz, Annaliese K.; Chemistry - A European Journal; vol. 17; nb. 36; (2011); p. 9897 - 9900, View in Reaxys

Interatomic Distances and Angles (1) Description References Interatomic distances and angles

Tran, Ngon T.; Min, Taewoo; Franz, Annaliese K.; Chemistry - A European Journal; vol. 17; nb. 36; (2011); p. 9897 - 9900, View in Reaxys

Space Group (1) Comment (Space Group)

References

Space group(s) given

Tran, Ngon T.; Min, Taewoo; Franz, Annaliese K.; Chemistry - A European Journal; vol. 17; nb. 36; (2011); p. 9897 - 9900, View in Reaxys

Reaxys ID 21836570 View in Reaxys

337/383 Linear Structure Formula: C7H4 (2)H2O Molecular Formula: C7H6O Molecular Weight: 108.108 InChI Key: HUMNYLRZRPPJDN-KFRNQKGQSA-N Note:

O 2H

Reaxys ID 22039693 View in Reaxys

338/383 Chemical Name: distillate of Myosotis alpestris F.W. Schmidt subsp. alpestris (Boraginaceae), whole plant, Turkey, Karadag, May, 2009 Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; Caprylic Aldehyde; phenylacetaldehyde; octanol; pelargonaldehyde; trans-2nonenal; n-propyl-nonadecane; cis,cis-9,12-octadecadienoic acid; D,L-fenoxaprop-ethyl; n-pentacosane Note:

No Structure

Pharmacological Data (11) 1 of 11

Comment (Pharmacological Data)

Bioactivities present

Cansu, Tayyibe Beyza; Yuecel, Murat; Sinek, Kadriye; Baltaci, Cemalettin; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 23; nb. 3; (2011); p. 1029 - 1031, View in Reaxys 2 of 11

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Escherichia coli ATCC 25922

Concentration (Pharmacological Data)

1000 μg/ml

235/286

2016-04-09 17:37:50

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Results

no effect

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Yersinia pseudotuberculosis ATCC 911

Concentration (Pharmacological Data)

1000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Results

no effect

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Pseudomonas aeruginosa ATCC 43288

Concentration (Pharmacological Data)

1000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Results

no effect

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Staphylococcus aureus ATCC 25923

Concentration (Pharmacological Data)

1000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Results

no effect

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Enterococcus faecalis ATCC 29212

Concentration (Pharmacological Data)

1000 μg/ml

236/286

2016-04-09 17:37:50

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Results

no effect

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Listeria monocytogenes ATCC 43251

Concentration (Pharmacological Data)

1000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Results

no effect

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Bacillus cereus 702 Roma

Concentration (Pharmacological Data)

1000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Results

no effect

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Mycobacterium smegmatis ATCC607

Concentration (Pharmacological Data)

1000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Results

no effect

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida albicans ATCC 60193

Concentration (Pharmacological Data)

1000 μg/ml

237/286

2016-04-09 17:37:50

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

6 mm

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Saccharomyces cerevisiae RSKK 251

Concentration (Pharmacological Data)

1000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

10 mm

Cansu, Tayyibe Beyza; Yuecel, Murat; Sinek, Kadriye; Baltaci, Cemalettin; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 23; nb. 3; (2011); p. 1029 - 1031, View in Reaxys

Reaxys ID 22039694 View in Reaxys

339/383 Chemical Name: distillate of Omphalodes cappadocica (Willd.) DC. (Boraginaceae), whole plant, Turkey, Trabzon, a town Of, May, 2009 Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; n-pentyl vinyl ketone; (dl)-cis-1-octen-3-ol; octan-3-one; Caprylic Aldehyde; 2trans,4-trans-n-heptadienal; phenylacetaldehyde; (E,Z)-3,5-octadien-2-one; (2E,6Z)-nonadien-1-al; (E)-2-decenal Note:

No Structure

Pharmacological Data (11) 1 of 11

Comment (Pharmacological Data)

Bioactivities present

Iskender, Nagihan Yilmaz; Kahriman, Nuran; Yuecel, Murat; Karaoglu, Senguel Alpay; Terzioglu, Salih; Yayli, Nurettin; Asian Journal of Chemistry; vol. 23; nb. 3; (2011); p. 1032 - 1034, View in Reaxys 2 of 11

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Escherichia coli ATCC25922

Concentration (Pharmacological Data)

1000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

238/286

2016-04-09 17:37:50

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

6 mm

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Yersinia pseudotuberculosis ATCC 911

Concentration (Pharmacological Data)

1000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Results

no effect

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Pseudomonas aeruginosa ATCC 43288

Concentration (Pharmacological Data)

1000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Results

no effect

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Staphylococcus aureus ATCC 25923

Concentration (Pharmacological Data)

1000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

6 mm

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Enterococcus faecalis ATCC 29212

239/286

2016-04-09 17:37:50

Concentration (Pharmacological Data)

1000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Results

no effect

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Listeria monocytogenes ATCC 43251

Concentration (Pharmacological Data)

1000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Results

no effect

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Bacillus cereus 702 Roma

Concentration (Pharmacological Data)

1000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

6 mm

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Mycobacterium smegmatis ATCC607

Concentration (Pharmacological Data)

1000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

7 mm

240/286

2016-04-09 17:37:50

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida albicans ATCC 60193

Concentration (Pharmacological Data)

1000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

7 mm

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Saccharomyces cerevisiae RSKK 251

Concentration (Pharmacological Data)

1000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

10 mm

Reaxys ID 22347397 View in Reaxys

340/383 Chemical Name: water distillate of Teucrium orientale var. orientale, dried leaves and flowers, Turkey, Erzurum province, 27 June 2008 Type of Substance: mixture (composition partially given) Composition: Comp. Name: (dl)-cis-1-octen-3-ol; (2E,4Z)-2,4heptadienal; (+)-cyclosativene; alpha-Copaene; 2-trans,4-transn-heptadienal; [1S-(1α,3aα,3bβ, 6aβ, 6bα)]-decahydro-3amethyl-6-methylene-1-(1-methylethyl)cyclobuta[1,2:3,4]dicyclopentene; benzaldehyde; 3,7-Dimethyl-1.6-octadien-3-ol; transCaryophyllene; epi-cubenol Note:

No Structure

Pharmacological Data (7) 1 of 7

Comment (Pharmacological Data)

Bioactivities present

Kucukbay, F. Zehra; Yildiz, Bayram; Kuyumcu, Ebru; Gunal, Selami; Chemistry of Natural Compounds; vol. 47; nb. 5; (2011); p. 833 - 836, View in Reaxys

241/286

2016-04-09 17:37:50

2 of 7

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Enterococcus faecalis ATCC 29212

Kind of Dosing (Pharmacological Data)

title comp. dissolved in DMSO and diluted with water

Further Details (Pharmacological Data)

agar dilution method; minimal inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

100 μg/ml

Kucukbay, F. Zehra; Yildiz, Bayram; Kuyumcu, Ebru; Gunal, Selami; Chemistry of Natural Compounds; vol. 47; nb. 5; (2011); p. 833 - 836, View in Reaxys 3 of 7

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Escherichia coli ATCC 25922

Kind of Dosing (Pharmacological Data)

title comp. dissolved in DMSO and diluted with water

Further Details (Pharmacological Data)

agar dilution method; minimal inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

400 μg/ml

Kucukbay, F. Zehra; Yildiz, Bayram; Kuyumcu, Ebru; Gunal, Selami; Chemistry of Natural Compounds; vol. 47; nb. 5; (2011); p. 833 - 836, View in Reaxys 4 of 7

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Pseudomonas aeruginosa ATCC 27853

Kind of Dosing (Pharmacological Data)

title comp. dissolved in DMSO and diluted with water

Further Details (Pharmacological Data)

agar dilution method; minimal inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

400 μg/ml

Kucukbay, F. Zehra; Yildiz, Bayram; Kuyumcu, Ebru; Gunal, Selami; Chemistry of Natural Compounds; vol. 47; nb. 5; (2011); p. 833 - 836, View in Reaxys 5 of 7

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Staphylococcus aureus ATCC 29213

Kind of Dosing (Pharmacological Data)

title comp. dissolved in DMSO and diluted with water

Further Details (Pharmacological Data)

agar dilution method; minimal inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

242/286

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Value of Type (Pharmacological Data)

100 μg/ml

Kucukbay, F. Zehra; Yildiz, Bayram; Kuyumcu, Ebru; Gunal, Selami; Chemistry of Natural Compounds; vol. 47; nb. 5; (2011); p. 833 - 836, View in Reaxys 6 of 7

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida albicans

Kind of Dosing (Pharmacological Data)

title comp. dissolved in DMSO and diluted with water

Further Details (Pharmacological Data)

agar dilution method; minimal inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

50 μg/ml

Kucukbay, F. Zehra; Yildiz, Bayram; Kuyumcu, Ebru; Gunal, Selami; Chemistry of Natural Compounds; vol. 47; nb. 5; (2011); p. 833 - 836, View in Reaxys 7 of 7

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida tropicalis

Kind of Dosing (Pharmacological Data)

title comp. dissolved in DMSO and diluted with water

Further Details (Pharmacological Data)

agar dilution method; minimal inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

25 μg/ml

Kucukbay, F. Zehra; Yildiz, Bayram; Kuyumcu, Ebru; Gunal, Selami; Chemistry of Natural Compounds; vol. 47; nb. 5; (2011); p. 833 - 836, View in Reaxys

Reaxys ID 22358079 View in Reaxys

341/383 Chemical Name: distillate of polygonum bistorta L, leaves, vegetative, Italy, Torino, Alpeggio Chiet Grosso, Val di Susa, june and july Type of Substance: mixture (composition partially given) Composition: Comp. Name: 2-methyl-4-hydroxy-1-butene; 3methyl-1-butanol; cis-3-hexene-1-ol; methyl-n-amyl-carbinol; benzaldehyde; phenylacetaldehyde; 3,7-Dimethyl-1.6-octadien-3-ol; non-2-en-1-ol; (2,6,6-trimethyl-1-cyclohex-1-enyl)methanol; α-terpineol Note:

No Structure

Pharmacological Data (8) 1 of 8

Comment (Pharmacological Data)

Bioactivities present

Cecotti, Roberto; Carpana, Emanuele; Falchero, Luca; Paoletti, Renato; Tava, Aldo; Chemistry and Biodiversity; vol. 9; nb. 2; (2012); p. 359 - 369, View in Reaxys 2 of 8

Effect (Pharmacological Data)

antibacterial

243/286

2016-04-09 17:37:50

Species or Test-System (Pharmacological Data)

Bacillus subtilis ATCC 31324

Concentration (Pharmacological Data)

2000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in ethanol

Further Details (Pharmacological Data)

control value: 0 mm; agar-well diffusion method

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

5.5 mm

Cecotti, Roberto; Carpana, Emanuele; Falchero, Luca; Paoletti, Renato; Tava, Aldo; Chemistry and Biodiversity; vol. 9; nb. 2; (2012); p. 359 - 369, View in Reaxys 3 of 8

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Melissococcus plutonius ATCC 35311

Concentration (Pharmacological Data)

2000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in ethanol

Further Details (Pharmacological Data)

control value: 0.5 mm; agar-well diffusion method

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

0.5 mm

Cecotti, Roberto; Carpana, Emanuele; Falchero, Luca; Paoletti, Renato; Tava, Aldo; Chemistry and Biodiversity; vol. 9; nb. 2; (2012); p. 359 - 369, View in Reaxys 4 of 8

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Melissococcus plutonius CRA-API 08/1

Concentration (Pharmacological Data)

2000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in ethanol

Further Details (Pharmacological Data)

control value: 0 mm; agar-well diffusion method

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

0 mm

Cecotti, Roberto; Carpana, Emanuele; Falchero, Luca; Paoletti, Renato; Tava, Aldo; Chemistry and Biodiversity; vol. 9; nb. 2; (2012); p. 359 - 369, View in Reaxys 5 of 8

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Melissococcus plutonius CRA-API 09/2

Concentration (Pharmacological Data)

2000 μg/ml

244/286

2016-04-09 17:37:50

Kind of Dosing (Pharmacological Data)

title comp. dissolved in ethanol

Further Details (Pharmacological Data)

control value: 0.5 mm; agar-well diffusion method

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

0.5 mm

Cecotti, Roberto; Carpana, Emanuele; Falchero, Luca; Paoletti, Renato; Tava, Aldo; Chemistry and Biodiversity; vol. 9; nb. 2; (2012); p. 359 - 369, View in Reaxys 6 of 8

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Paenibacillus larvae ATCC 9545

Concentration (Pharmacological Data)

2000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in ethanol

Further Details (Pharmacological Data)

control value: 3 mm; agar-well diffusion method

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

7.5 mm

Cecotti, Roberto; Carpana, Emanuele; Falchero, Luca; Paoletti, Renato; Tava, Aldo; Chemistry and Biodiversity; vol. 9; nb. 2; (2012); p. 359 - 369, View in Reaxys 7 of 8

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Paenibacillus larvae CRA-API 09/1

Concentration (Pharmacological Data)

2000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in ethanol

Further Details (Pharmacological Data)

control value: 3 mm; agar-well diffusion method

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

8 mm

Cecotti, Roberto; Carpana, Emanuele; Falchero, Luca; Paoletti, Renato; Tava, Aldo; Chemistry and Biodiversity; vol. 9; nb. 2; (2012); p. 359 - 369, View in Reaxys 8 of 8

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Paenibacillus larvae CRA-API 10/8

Concentration (Pharmacological Data)

2000 μg/ml

Kind of Dosing (Pharmacological Data)

title comp. dissolved in ethanol

Further Details (Pharmacological Data)

control value: 3 mm; agar-well diffusion method

245/286

2016-04-09 17:37:50

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

8.5 mm

Cecotti, Roberto; Carpana, Emanuele; Falchero, Luca; Paoletti, Renato; Tava, Aldo; Chemistry and Biodiversity; vol. 9; nb. 2; (2012); p. 359 - 369, View in Reaxys

Reaxys ID 22682356 View in Reaxys

342/383 Chemical Name: essential oil of Eucalyptus botryoides origin Morocco Type of Substance: mixture (composition partially given) Composition: Comp. Name: 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene; p-mentha-1,8-diene; eucalyptol (cineole); 1-iso-propyl-4-methylbenzene; α-terpineol; (+)-viridiflorol; betaCaryophyllene oxide; benzaldehyde; 4-(1-methylethyl)-cyclohex-2-en-1-one; (-)-trans-Pinocarveol Note:

No Structure

Pharmacological Data (5) 1 of 5

Comment (Pharmacological Data)

Bioactivities present

Elaissi, Ameur; Salah, Karima Hadj; Mabrouk, Samia; Larbi, Khouja Mohamed; Chemli, Rachid; HarzallahSkhiri, Fethia; Food Chemistry; vol. 129; nb. 4; (2011); p. 1427 - 1434, View in Reaxys 2 of 5

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Enterococcus faecalis (ATCC 29212)

Further Details (Pharmacological Data)

paper-disk agar diffusion method; volume administered: 10 μl/disc

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

8.3 mm

Elaissi, Ameur; Salah, Karima Hadj; Mabrouk, Samia; Larbi, Khouja Mohamed; Chemli, Rachid; HarzallahSkhiri, Fethia; Food Chemistry; vol. 129; nb. 4; (2011); p. 1427 - 1434, View in Reaxys 3 of 5

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Escherichia coli (ATCC 25922)

Further Details (Pharmacological Data)

paper-disk agar diffusion method; volume administered: 10 μl/disc

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

10.7 mm

Elaissi, Ameur; Salah, Karima Hadj; Mabrouk, Samia; Larbi, Khouja Mohamed; Chemli, Rachid; HarzallahSkhiri, Fethia; Food Chemistry; vol. 129; nb. 4; (2011); p. 1427 - 1434, View in Reaxys 4 of 5

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Pseudomonas aeruginosa (ATCC 27853)

Further Details (Pharmacological Data)

paper-disk agar diffusion method; volume administered: 10 μl/disc

246/286

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Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

6.8 mm

Elaissi, Ameur; Salah, Karima Hadj; Mabrouk, Samia; Larbi, Khouja Mohamed; Chemli, Rachid; HarzallahSkhiri, Fethia; Food Chemistry; vol. 129; nb. 4; (2011); p. 1427 - 1434, View in Reaxys 5 of 5

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Staphylococcus aureus (ATCC 25923)

Further Details (Pharmacological Data)

paper-disk agar diffusion method; volume administered: 10 μl/disc

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

14.3 mm

Elaissi, Ameur; Salah, Karima Hadj; Mabrouk, Samia; Larbi, Khouja Mohamed; Chemli, Rachid; HarzallahSkhiri, Fethia; Food Chemistry; vol. 129; nb. 4; (2011); p. 1427 - 1434, View in Reaxys

Reaxys ID 22707994 View in Reaxys

343/383 Chemical Name: essential oil of Gladiolus atroviolaceus Boiss., northeastern part of Turkey, Guemueshane-Turkey, Yagmurdere valley Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; phenylacetaldehyde; pelargonaldehyde; trans,cis-2,6-nonadienal; trans-2nonenal; trans,trans-2,4-decadienal; heptadecane acid; n-heneicosane; n-propyl-nonadecane; D,L-fenoxaprop-ethyl Note:

No Structure

Pharmacological Data (9) 1 of 9

Comment (Pharmacological Data)

Bioactivities present

Kahriman, Nuran; Yuecel, Murat; Yayli, Buesra; Aslan, Tayfun; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 4; (2012); p. 1461 - 1464, View in Reaxys 2 of 9

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Bacillus cereus 709 ROMA

Concentration (Pharmacological Data)

10μg/400μl

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

7 mm

Kahriman, Nuran; Yuecel, Murat; Yayli, Buesra; Aslan, Tayfun; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 4; (2012); p. 1461 - 1464, View in Reaxys 3 of 9

Effect (Pharmacological Data)

antibacterial

247/286

2016-04-09 17:37:50

Species or Test-System (Pharmacological Data)

Enterococcus faecalis ATCC 29212

Concentration (Pharmacological Data)

10μg/400μl

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Results

no effect

Kahriman, Nuran; Yuecel, Murat; Yayli, Buesra; Aslan, Tayfun; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 4; (2012); p. 1461 - 1464, View in Reaxys 4 of 9

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Escherichia coli ATCC 25922

Concentration (Pharmacological Data)

10 μgl/400μl

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Results

no effect

Kahriman, Nuran; Yuecel, Murat; Yayli, Buesra; Aslan, Tayfun; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 4; (2012); p. 1461 - 1464, View in Reaxys 5 of 9

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Mycobacterium smegmatis ATCC 607

Further Details (Pharmacological Data)

agar well diffusion method

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

25 mm

Kahriman, Nuran; Yuecel, Murat; Yayli, Buesra; Aslan, Tayfun; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 4; (2012); p. 1461 - 1464, View in Reaxys 6 of 9

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Staphylococcus aureus ATCC 25923

Concentration (Pharmacological Data)

10μg/400μl

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

7 mm

Kahriman, Nuran; Yuecel, Murat; Yayli, Buesra; Aslan, Tayfun; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 4; (2012); p. 1461 - 1464, View in Reaxys

248/286

2016-04-09 17:37:50

7 of 9

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Yersinia pseudotuberculosis ATCC 911

Concentration (Pharmacological Data)

10μg/400μl

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Results

no effect

Kahriman, Nuran; Yuecel, Murat; Yayli, Buesra; Aslan, Tayfun; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 4; (2012); p. 1461 - 1464, View in Reaxys 8 of 9

Effect (Pharmacological Data)

antimicrobial

Species or Test-System (Pharmacological Data)

Candida albicans ATCC 60193

Concentration (Pharmacological Data)

10 μg/400μl

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Type (Pharmacological Data)

zone of inhibition

Value of Type (Pharmacological Data)

10 mm

Kahriman, Nuran; Yuecel, Murat; Yayli, Buesra; Aslan, Tayfun; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 4; (2012); p. 1461 - 1464, View in Reaxys 9 of 9

Effect (Pharmacological Data)

antimicrobial

Species or Test-System (Pharmacological Data)

Pseudomonas aeruginosa ATCC 27853

Concentration (Pharmacological Data)

10μg/400μl

Kind of Dosing (Pharmacological Data)

title comp. dissolved in hexane

Further Details (Pharmacological Data)

agar well diffusion method

Results

no effect

Kahriman, Nuran; Yuecel, Murat; Yayli, Buesra; Aslan, Tayfun; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 4; (2012); p. 1461 - 1464, View in Reaxys

Reaxys ID 22814357 View in Reaxys

344/383 Type of Substance: mixture (composition completely given) Composition: Comp. Name: phenylacetaldehyde; salicylaldehyde; benzyl alcohol; benzaldehyde; 2-phenyl-ethanol Composition: Comp. Conc.: 3.4 percent; 46.1 percent; 5.3 percent; 24.2 percent; 20.9 percent Note:

No Structure

Pharmacological Data (11)

249/286

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1 of 11

Comment (Pharmacological Data)

Bioactivities present

Patent; University of Greenwich; US2012/207702; (2012); (A1) English, View in Reaxys 2 of 11

Effect (Pharmacological Data)

attractive

Species or Test-System (Pharmacological Data)

Helicoverpa armigera

Kind of Dosing (Pharmacological Data)

concomitant administration; mixing ratio 3.4 : 46.1 : 5.3 : 24.2 : 20.9

Method (Pharmacological Data)

In Trial 2, the standard 5-component blend used in Example 1 (96/12) was compared to: Magnet.(R). (96/10), Li et al. (2005) (96/11) and a binary blend of phenylacetaldehyde and salicylaldehyde (96/13).; In three of the four replicates of Trial 2, the 96/12 blend caught more moths than the 2-component blend and the blend developed by Li et al. (2005), apart from Jessore where catches were comparable. 96/12 caught similar numbers of moths to the commercial Magnet.(R). blend of compounds (Table 10). In Bangladesh (Shreepur, Jessore), the blends caught similar numbers (or higher) of H. armigera as those caught by the female sex pheromone. In India (Narakoduru, Jammikunta), the sex pheromone caught significantly greater numbers of H. armigera-as for Trial 1.

Results

catch = 2 - 37

Location

Page/Page column 5-6

Comment (Pharmacological Data)

potential area of application: agro

Patent; University of Greenwich; US2012/207702; (2012); (A1) English, View in Reaxys 3 of 11

Effect (Pharmacological Data)

attractive

Species or Test-System (Pharmacological Data)

Lepidoptera

Kind of Dosing (Pharmacological Data)

concomitant administration; mixing ratio 3.4 : 46.1 : 5.3 : 24.2 : 20.9

Method (Pharmacological Data)

Results

catch = 6 - 65

Location

Page/Page column 5-6

Comment (Pharmacological Data)

potential area of application: agro

Patent; University of Greenwich; US2012/207702; (2012); (A1) English, View in Reaxys 4 of 11

Effect (Pharmacological Data)

attractive

Species or Test-System (Pharmacological Data)

Apis mellifera

Kind of Dosing (Pharmacological Data)

concomitant administration; mixing ratio 3.4 : 46.1 : 5.3 : 24.2 : 20.9

Method (Pharmacological Data)

250/286

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catches of non-target Lepidoptera, Hymenoptera and Diptera from Trial 1 Location Narakoduru, Warangal District, AP, India Crop Cotton Spodopt.DiaphaniaAutogr.ParnaraLampides OtherApisBombus Codelituraindicagamaguttat.boeticus Lepidop. mellifera spp. Diptera 96/01 1 1 0 0 0 6 10 0 1 96/02 1 9 1 1 0 16 5 0 4 96/03 2 8 3 2 0 23 4 0 4 96/04 1 16 3 6 0 34 9 1 6 96/05 2 16 10 5 0 45 15 3 10 96/06 2 23 8 20 1 50 12 2 17 96/07 1 14 4 19 1 56 19 1 9 96/08 4 21 9 12 0 62 20 1 10 96/09 1 13 12 14 1 67 18 1 8 The five-component blend (96/12) caught more moths, Hymenoptera and Diptera than the binary blend (96/13) (Table 18). Diptera appeared to be more attracted to the two- and five-component blends, whereas A. mellifera was more attracted by the five-component blend (96/12) and Magnet.(R). (96/10). TABLE 18 Total catches of non-target Lepidoptera, Hymenoptera and Diptera from Trial 2 Location Narakoduru, Warangal District, AP, India Crop Cotton Spodopt.DiaphaniaAutogr.ParnaraLampides OtherApisBombus Codelituraindicagamaguttat.boeticus Lepidopt.mellifera spp. Diptera 96/10 9 129 5 3 0 81 46 0 6 96/11 3 15 8 4 0 35 34 0 3 96/12 11 67 28 38 4 106 47 1 19 96/13 7 46 11 20 2 81 33 4 14 There was no apparent increase in catch for any of the 3-component blends tested in Trial 3 (Table 19), compared with the catch obtained using the 2-component 70:30 blend of phenylacetaldehyde:salicylaldehyde (96/14), except perhaps for the Diptera and 'other Lepidoptera' with the addition of methyl 2-methoxybenzoate. TABLE 19 Total catches of non-target Lepidoptera, Hymenoptera and Diptera from Trial 3 Location Narakoduru, Warangal District, AP, India Crop Cotton Spodopt.DiaphaniaAutogr.ParnaraLampides OtherApisBombus Codelituraindicagamaguttatusboeticus Lepidopt.mellifera spp. Diptera 96/14 4 34 6 14 0 91 18 6 6 96/15 5 25 16 21 4 95 20 3 13 96/16 1 27 6 18 4 112 13 1 16 96/17 6 31 13 12 0 109 10 2 12 96/18 2 20 9 15 1 101 11 3 10 96/19 6 32 11 10 2 96 9 4 6 96/20 4 35 7 10 2 95 18 5 5 96/21 2 24 4 20 1 91 5 3 7 96/22 2 24 6 18 0 74 11 0 9 96/23 3 17 7 8 1 63 3 0 3 Addition of a fourth component to the 70:30 blend of phenylacetaldehyde:salicylaldehyde (96/14) had no effect on catches of 'other Lepidoptera', Hymenoptera or Diptera in the trial conducted in Narakoduru (Table 20), although the catches were low. In contrast, at Vejendla, where populations were higher, significant differences were observed in catches between the binary blend (96/24) and four-component blend for the nocturnal moth species, S. Litura, D. indica and A. gama and 'other Lepidoptera', but the four-component blend had no effect on catches of Hymenoptera or Diptera (Table 21). TABLE 20 Total catches of non-target Lepidoptera, Hymenoptera and Diptera from Trial 4 Location Narakoduru, Warangal District, AP, India Crop Tomato Spodopt.MarucaCnaphal.ParnaraLampides OtherApisBombus Codelituratestulalismedinalisguttatusboeticus Lepidopt.mellifera spp. Diptera 96/24 2 6 6 0 0 15 6 n/a n/a 96/25 3 3 6 0 2 12 4 n/a n/a 96/26 Results

catch = 34

Location

Page/Page column 8

Comment (Pharmacological Data)

potential area of application: agro

Patent; University of Greenwich; US2012/207702; (2012); (A1) English, View in Reaxys 5 of 11

Effect (Pharmacological Data)

attractive

Species or Test-System (Pharmacological Data)

Autographa gamma silver-Y moth

Kind of Dosing (Pharmacological Data)

concomitant administration; mixing ratio 3.4 : 46.1 : 5.3 : 24.2 : 20.9

Method (Pharmacological Data)

251/286

2016-04-09 17:37:50

tat.boeticus Lepidopt.mellifera spp. Diptera 96/10 9 129 5 3 0 81 46 0 6 96/11 3 15 8 4 0 35 34 0 3 96/12 11 67 28 38 4 106 47 1 19 96/13 7 46 11 20 2 81 33 4 14 There was no apparent increase in catch for any of the 3-component blends tested in Trial 3 (Table 19), compared with the catch obtained using the 2-component 70:30 blend of phenylacetaldehyde:salicylaldehyde (96/14), except perhaps for the Diptera and 'other Lepidoptera' with the addition of methyl 2-methoxybenzoate. TABLE 19 Total catches of non-target Lepidoptera, Hymenoptera and Diptera from Trial 3 Location Narakoduru, Warangal District, AP, India Crop Cotton Spodopt.DiaphaniaAutogr.ParnaraLampides OtherApisBombus Codelituraindicagamaguttatusboeticus Lepidopt.mellifera spp. Diptera 96/14 4 34 6 14 0 91 18 6 6 96/15 5 25 16 21 4 95 20 3 13 96/16 1 27 6 18 4 112 13 1 16 96/17 6 31 13 12 0 109 10 2 12 96/18 2 20 9 15 1 101 11 3 10 96/19 6 32 11 10 2 96 9 4 6 96/20 4 35 7 10 2 95 18 5 5 96/21 2 24 4 20 1 91 5 3 7 96/22 2 24 6 18 0 74 11 0 9 96/23 3 17 7 8 1 63 3 0 3 Addition of a fourth component to the 70:30 blend of phenylacetaldehyde:salicylaldehyde (96/14) had no effect on catches of 'other Lepidoptera', Hymenoptera or Diptera in the trial conducted in Narakoduru (Table 20), although the catches were low. In contrast, at Vejendla, where populations were higher, significant differences were observed in catches between the binary blend (96/24) and four-component blend for the nocturnal moth species, S. Litura, D. indica and A. gama and 'other Lepidoptera', but the four-component blend had no effect on catches of Hymenoptera or Diptera (Table 21). TABLE 20 Total catches of non-target Lepidoptera, Hymenoptera and Diptera from Trial 4 Location Narakoduru, Warangal District, AP, India Crop Tomato Spodopt.MarucaCnaphal.ParnaraLampides OtherApisBombus Codelituratestulalismedinalisguttatusboeticus Lepidopt.mellifera spp. Diptera 96/24 2 6 6 0 0 15 6 n/a n/a 96/25 3 3 6 0 2 12 4 n/a n/a 96/26 Results

catch = 8

Location

Page/Page column 8

Comment (Pharmacological Data)

potential area of application: agro

Patent; University of Greenwich; US2012/207702; (2012); (A1) English, View in Reaxys 6 of 11

Effect (Pharmacological Data)

attractive

Species or Test-System (Pharmacological Data)

Bombus spp.

Kind of Dosing (Pharmacological Data)

concomitant administration; mixing ratio 3.4 : 46.1 : 5.3 : 24.2 : 20.9

Method (Pharmacological Data)

In Tables 17 to 23 the total catches of selected Lepidoptera, Hymenoptera (Apis mellifera and Bombus spp.) and Diptera are shown.The highest catches of Lepidoptera, Hymenoptera and Diptera were obtained with binary blends that contained more than 50percent phenylacetaldehyde (Table 17). Salicylaldehyde alone (96/01) was unattractive to these species of Lepidoptera, although it was attractive to H. armigera. In contrast, phenylacetaldehyde alone (96/09) was attractive to all species recorded, but the addition of salicylaldehyde had only a modest effect on catch, most notably on D. indica. TABLE 17 Total catches of non-target Lepidoptera, Hymenoptera and Diptera from Trial 1 Location Narakoduru, Warangal District, AP, India Crop Cotton Spodopt.DiaphaniaAutogr.ParnaraLampides OtherApisBombus Codelituraindicagamaguttat.boeticus Lepidop. mellifera spp. Diptera 96/01 1 1 0 0 0 6 10 0 1 96/02 1 9 1 1 0 16 5 0 4 96/03 2 8 3 2 0 23 4 0 4 96/04 1 16 3 6 0 34 9 1 6 96/05 2 16 10 5 0 45 15 3 10 96/06 2 23 8 20 1 50 12 2 17 96/07 1 14 4 19 1 56 19 1 9 96/08 4 21 9 12 0 62 20 1 10 96/09 1 13 12 14 1 67 18 1 8 The five-component blend (96/12) caught more moths, Hymenoptera and Diptera than the binary blend (96/13) (Table 18). Diptera appeared to be more attracted to the two- and five-component blends, whereas A. mellifera was more attracted by the five-component blend (96/12) and Magnet.(R). (96/10). TABLE 18 Total catches of non-target Lepidoptera, Hymenoptera and Diptera from Trial 2 Location Narakoduru, Warangal District, AP, India Crop Cotton Spodopt.DiaphaniaAutogr.ParnaraLampides OtherApisBombus Codelituraindicagamaguttat.boeticus Lepidopt.mellifera spp. Diptera 96/10 9 129 5 3 0 81 46 0 6 96/11 3 15 8 4 0 35 34 0 3 96/12 11 67 28 38 4 106 47 1 19 96/13 7 46 11 20 2 81 33 4 14 There was no apparent increase in catch for any of the 3-component blends tested in Trial 3 (Table 19), compared with the catch obtained using the 2-component 70:30 blend of phenylacetaldehyde:salicylaldehyde (96/14), except perhaps for the Diptera and 'other Lepidoptera' with the addition of methyl 2-methoxybenzoate. TABLE 19 Total catches of non-target Lepidoptera, Hymenoptera and Diptera from Trial 3 Location Narakoduru, Warangal District, AP, India Crop Cotton Spodopt.DiaphaniaAutogr.ParnaraLampides OtherApisBombus Codelituraindicagamaguttatusboeticus Lepidopt.mellifera spp. Diptera 96/14 4 34 6 14 0 91 18 6 6 96/15 5 25 16 21 4 95 20 3 13 96/16 1 27 6 18 4 112 13 1 16 96/17 6 31 13 12 0 109 10 2 12 96/18 2 20 9 15 1 101 11 3 10 96/19 6 32 11 10 2 96 9 4 6 96/20 4 35 7 10 2 95 18 5 5 96/21 2 24 4 20 1 91 5 3 7 96/22 2 24 6 18 0 74 11 0 9 96/23 3 17 7 8 1 63 3 0 3

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Addition of a fourth component to the 70:30 blend of phenylacetaldehyde:salicylaldehyde (96/14) had no effect on catches of 'other Lepidoptera', Hymenoptera or Diptera in the trial conducted in Narakoduru (Table 20), although the catches were low. In contrast, at Vejendla, where populations were higher, significant differences were observed in catches between the binary blend (96/24) and four-component blend for the nocturnal moth species, S. Litura, D. indica and A. gama and 'other Lepidoptera', but the four-component blend had no effect on catches of Hymenoptera or Diptera (Table 21). TABLE 20 Total catches of non-target Lepidoptera, Hymenoptera and Diptera from Trial 4 Location Narakoduru, Warangal District, AP, India Crop Tomato Spodopt.MarucaCnaphal.ParnaraLampides OtherApisBombus Codelituratestulalismedinalisguttatusboeticus Lepidopt.mellifera spp. Diptera 96/24 2 6 6 0 0 15 6 n/a n/a 96/25 3 3 6 0 2 12 4 n/a n/a 96/26 Location

Page/Page column 8

Comment (Pharmacological Data)

potential area of application: agro; No effect

Patent; University of Greenwich; US2012/207702; (2012); (A1) English, View in Reaxys 7 of 11

Effect (Pharmacological Data)

attractive

Species or Test-System (Pharmacological Data)

Diaphania indica cucumber moth

Kind of Dosing (Pharmacological Data)

concomitant administration; mixing ratio 3.4 : 46.1 : 5.3 : 24.2 : 20.9

Method (Pharmacological Data)

Results

catch = 15

253/286

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Location

Page/Page column 8

Comment (Pharmacological Data)

potential area of application: agro

Patent; University of Greenwich; US2012/207702; (2012); (A1) English, View in Reaxys 8 of 11

Effect (Pharmacological Data)

attractive

Species or Test-System (Pharmacological Data)

Diptera

Kind of Dosing (Pharmacological Data)

concomitant administration; mixing ratio 3.4 : 46.1 : 5.3 : 24.2 : 20.9

Method (Pharmacological Data)

Results

catch = 3

Location

Page/Page column 8

Comment (Pharmacological Data)

potential area of application: agro

Patent; University of Greenwich; US2012/207702; (2012); (A1) English, View in Reaxys 9 of 11

Effect (Pharmacological Data)

attractive

Species or Test-System (Pharmacological Data)

Lampides boeticus long-tailed pea-blue

254/286

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Kind of Dosing (Pharmacological Data)

concomitant administration; mixing ratio 3.4 : 46.1 : 5.3 : 24.2 : 20.9

Method (Pharmacological Data)

Location

Page/Page column 8

Comment (Pharmacological Data)

potential area of application: agro; No effect

Patent; University of Greenwich; US2012/207702; (2012); (A1) English, View in Reaxys 10 of 11

Effect (Pharmacological Data)

attractive

Species or Test-System (Pharmacological Data)

Parnara guttatus paddy skipper

Kind of Dosing (Pharmacological Data)

concomitant administration; mixing ratio 3.4 : 46.1 : 5.3 : 24.2 : 20.9

Method (Pharmacological Data)

255/286

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3 6 0 34 9 1 6 96/05 2 16 10 5 0 45 15 3 10 96/06 2 23 8 20 1 50 12 2 17 96/07 1 14 4 19 1 56 19 1 9 96/08 4 21 9 12 0 62 20 1 10 96/09 1 13 12 14 1 67 18 1 8 The five-component blend (96/12) caught more moths, Hymenoptera and Diptera than the binary blend (96/13) (Table 18). Diptera appeared to be more attracted to the two- and five-component blends, whereas A. mellifera was more attracted by the five-component blend (96/12) and Magnet.(R). (96/10). TABLE 18 Total catches of non-target Lepidoptera, Hymenoptera and Diptera from Trial 2 Location Narakoduru, Warangal District, AP, India Crop Cotton Spodopt.DiaphaniaAutogr.ParnaraLampides OtherApisBombus Codelituraindicagamaguttat.boeticus Lepidopt.mellifera spp. Diptera 96/10 9 129 5 3 0 81 46 0 6 96/11 3 15 8 4 0 35 34 0 3 96/12 11 67 28 38 4 106 47 1 19 96/13 7 46 11 20 2 81 33 4 14 There was no apparent increase in catch for any of the 3-component blends tested in Trial 3 (Table 19), compared with the catch obtained using the 2-component 70:30 blend of phenylacetaldehyde:salicylaldehyde (96/14), except perhaps for the Diptera and 'other Lepidoptera' with the addition of methyl 2-methoxybenzoate. TABLE 19 Total catches of non-target Lepidoptera, Hymenoptera and Diptera from Trial 3 Location Narakoduru, Warangal District, AP, India Crop Cotton Spodopt.DiaphaniaAutogr.ParnaraLampides OtherApisBombus Codelituraindicagamaguttatusboeticus Lepidopt.mellifera spp. Diptera 96/14 4 34 6 14 0 91 18 6 6 96/15 5 25 16 21 4 95 20 3 13 96/16 1 27 6 18 4 112 13 1 16 96/17 6 31 13 12 0 109 10 2 12 96/18 2 20 9 15 1 101 11 3 10 96/19 6 32 11 10 2 96 9 4 6 96/20 4 35 7 10 2 95 18 5 5 96/21 2 24 4 20 1 91 5 3 7 96/22 2 24 6 18 0 74 11 0 9 96/23 3 17 7 8 1 63 3 0 3 Addition of a fourth component to the 70:30 blend of phenylacetaldehyde:salicylaldehyde (96/14) had no effect on catches of 'other Lepidoptera', Hymenoptera or Diptera in the trial conducted in Narakoduru (Table 20), although the catches were low. In contrast, at Vejendla, where populations were higher, significant differences were observed in catches between the binary blend (96/24) and four-component blend for the nocturnal moth species, S. Litura, D. indica and A. gama and 'other Lepidoptera', but the four-component blend had no effect on catches of Hymenoptera or Diptera (Table 21). TABLE 20 Total catches of non-target Lepidoptera, Hymenoptera and Diptera from Trial 4 Location Narakoduru, Warangal District, AP, India Crop Tomato Spodopt.MarucaCnaphal.ParnaraLampides OtherApisBombus Codelituratestulalismedinalisguttatusboeticus Lepidopt.mellifera spp. Diptera 96/24 2 6 6 0 0 15 6 n/a n/a 96/25 3 3 6 0 2 12 4 n/a n/a 96/26 Results

catch = 4

Location

Page/Page column 8

Comment (Pharmacological Data)

potential area of application: agro

Patent; University of Greenwich; US2012/207702; (2012); (A1) English, View in Reaxys 11 of 11

Effect (Pharmacological Data)

attractive

Species or Test-System (Pharmacological Data)

Spodoptera litura armyworm

Kind of Dosing (Pharmacological Data)

concomitant administration; mixing ratio 3.4 : 46.1 : 5.3 : 24.2 : 20.9

Method (Pharmacological Data)

256/286

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hyde:salicylaldehyde (96/14), except perhaps for the Diptera and 'other Lepidoptera' with the addition of methyl 2-methoxybenzoate. TABLE 19 Total catches of non-target Lepidoptera, Hymenoptera and Diptera from Trial 3 Location Narakoduru, Warangal District, AP, India Crop Cotton Spodopt.DiaphaniaAutogr.ParnaraLampides OtherApisBombus Codelituraindicagamaguttatusboeticus Lepidopt.mellifera spp. Diptera 96/14 4 34 6 14 0 91 18 6 6 96/15 5 25 16 21 4 95 20 3 13 96/16 1 27 6 18 4 112 13 1 16 96/17 6 31 13 12 0 109 10 2 12 96/18 2 20 9 15 1 101 11 3 10 96/19 6 32 11 10 2 96 9 4 6 96/20 4 35 7 10 2 95 18 5 5 96/21 2 24 4 20 1 91 5 3 7 96/22 2 24 6 18 0 74 11 0 9 96/23 3 17 7 8 1 63 3 0 3 Addition of a fourth component to the 70:30 blend of phenylacetaldehyde:salicylaldehyde (96/14) had no effect on catches of 'other Lepidoptera', Hymenoptera or Diptera in the trial conducted in Narakoduru (Table 20), although the catches were low. In contrast, at Vejendla, where populations were higher, significant differences were observed in catches between the binary blend (96/24) and four-component blend for the nocturnal moth species, S. Litura, D. indica and A. gama and 'other Lepidoptera', but the four-component blend had no effect on catches of Hymenoptera or Diptera (Table 21). TABLE 20 Total catches of non-target Lepidoptera, Hymenoptera and Diptera from Trial 4 Location Narakoduru, Warangal District, AP, India Crop Tomato Spodopt.MarucaCnaphal.ParnaraLampides OtherApisBombus Codelituratestulalismedinalisguttatusboeticus Lepidopt.mellifera spp. Diptera 96/24 2 6 6 0 0 15 6 n/a n/a 96/25 3 3 6 0 2 12 4 n/a n/a 96/26 Results

catch = 3

Location

Page/Page column 8

Comment (Pharmacological Data)

potential area of application: agro

Patent; University of Greenwich; US2012/207702; (2012); (A1) English, View in Reaxys

Reaxys ID 22836730 View in Reaxys

345/383 Chemical Name: essential oil of Calendula arvensis L., northeastern part of Turkey, Trabzon, Akcaabat, at heights of 300m Type of Substance: mixture (composition partially given) Composition: Comp. Name: octyldodecane; n-heneicosane; n-propyl-nonadecane; D,L-fenoxaprop-ethyl; tetracosan acid; npentacosane; benzaldehyde; pelargonaldehyde; Decanaldehyde; 2-hydroxybenzoic acid methyl ester Note:

No Structure

Pharmacological Data (19) 1 of 19

Comment (Pharmacological Data)

Bioactivities present

Tosun, Gonca; Yayli, Buesra; Arslan, Tayfun; Yasar, Ahmet; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 5; (2012); p. 1955 - 1958, View in Reaxys 2 of 19

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Bacillus cereus 702 Roma

Concentration (Pharmacological Data)

136.7 μg/ml

Further Details (Pharmacological Data)

essential oil obtained by microwave distillation

Results

no effect

Tosun, Gonca; Yayli, Buesra; Arslan, Tayfun; Yasar, Ahmet; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 5; (2012); p. 1955 - 1958, View in Reaxys 3 of 19

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Bacillus cereus 702 Roma

257/286

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Further Details (Pharmacological Data)

minimal inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

105.1 μg/ml

Tosun, Gonca; Yayli, Buesra; Arslan, Tayfun; Yasar, Ahmet; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 5; (2012); p. 1955 - 1958, View in Reaxys 4 of 19

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Enterococcus faecalis

Concentration (Pharmacological Data)

134.6 μg/ml

Further Details (Pharmacological Data)

essential oil obtained by hydrodistillation

Results

no effect

Tosun, Gonca; Yayli, Buesra; Arslan, Tayfun; Yasar, Ahmet; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 5; (2012); p. 1955 - 1958, View in Reaxys 5 of 19

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Enterococcus faecalis

Concentration (Pharmacological Data)

136.7 μg/ml

Further Details (Pharmacological Data)

essential oil obtained by microwave distillation

Results

no effect

Tosun, Gonca; Yayli, Buesra; Arslan, Tayfun; Yasar, Ahmet; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 5; (2012); p. 1955 - 1958, View in Reaxys 6 of 19

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Escherichia coli

Concentration (Pharmacological Data)

134.6 μg/ml

Further Details (Pharmacological Data)

essential oil obtained by hydrodistillation

Results

no effect

Tosun, Gonca; Yayli, Buesra; Arslan, Tayfun; Yasar, Ahmet; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 5; (2012); p. 1955 - 1958, View in Reaxys 7 of 19

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Escherichia coli

Concentration (Pharmacological Data)

136.7 μg/ml

Further Details (Pharmacological Data)

essential oil obtained by microwave distillation

Results

no effect

Tosun, Gonca; Yayli, Buesra; Arslan, Tayfun; Yasar, Ahmet; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 5; (2012); p. 1955 - 1958, View in Reaxys

258/286

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8 of 19

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Mycobacterium smegmatis

Further Details (Pharmacological Data)

essential oil obtained by hydrodistillation; minimal inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

13.2 μg/ml

Tosun, Gonca; Yayli, Buesra; Arslan, Tayfun; Yasar, Ahmet; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 5; (2012); p. 1955 - 1958, View in Reaxys 9 of 19

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Mycobacterium smegmatis

Further Details (Pharmacological Data)

essential oil obtained by microwave distillation; minimal inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

13.4 μg/ml

Tosun, Gonca; Yayli, Buesra; Arslan, Tayfun; Yasar, Ahmet; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 5; (2012); p. 1955 - 1958, View in Reaxys 10 of 19

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Pseudomonas aeruginosa

Concentration (Pharmacological Data)

134.6 μg/ml

Further Details (Pharmacological Data)

essential oil obtained by hydrodistillation

Results

no effect

Tosun, Gonca; Yayli, Buesra; Arslan, Tayfun; Yasar, Ahmet; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 5; (2012); p. 1955 - 1958, View in Reaxys 11 of 19

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Pseudomonas aeruginosa

Concentration (Pharmacological Data)

136.7 μg/ml

Further Details (Pharmacological Data)

essential oil obtained by microwave distillation

Results

no effect

Tosun, Gonca; Yayli, Buesra; Arslan, Tayfun; Yasar, Ahmet; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 5; (2012); p. 1955 - 1958, View in Reaxys 12 of 19

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Staphylococcus aureus

Concentration (Pharmacological Data)

136.7 μg/ml

259/286

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Further Details (Pharmacological Data)

essential oil obtained by microwave distillation

Results

no effect

Tosun, Gonca; Yayli, Buesra; Arslan, Tayfun; Yasar, Ahmet; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 5; (2012); p. 1955 - 1958, View in Reaxys 13 of 19

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Staphylococcus aureus

Further Details (Pharmacological Data)

minimal inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

210.3 μg/ml

Tosun, Gonca; Yayli, Buesra; Arslan, Tayfun; Yasar, Ahmet; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 5; (2012); p. 1955 - 1958, View in Reaxys 14 of 19

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Yersinia pseudotuberculosis

Concentration (Pharmacological Data)

134.6 μg/ml

Further Details (Pharmacological Data)

essential oil obtained by hydrodistillation

Results

no effect

Tosun, Gonca; Yayli, Buesra; Arslan, Tayfun; Yasar, Ahmet; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 5; (2012); p. 1955 - 1958, View in Reaxys 15 of 19

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Yersinia pseudotuberculosis

Concentration (Pharmacological Data)

136.7 μg/ml

Further Details (Pharmacological Data)

essential oil obtained by microwave distillation

Results

no effect

Tosun, Gonca; Yayli, Buesra; Arslan, Tayfun; Yasar, Ahmet; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 5; (2012); p. 1955 - 1958, View in Reaxys 16 of 19

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida albicans

Concentration (Pharmacological Data)

134.6 μg/ml

Further Details (Pharmacological Data)

essential oil obtained by hydrodistillation

Results

no effect

Tosun, Gonca; Yayli, Buesra; Arslan, Tayfun; Yasar, Ahmet; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 5; (2012); p. 1955 - 1958, View in Reaxys 17 of 19

Effect (Pharmacological Data)

antifungal

260/286

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Species or Test-System (Pharmacological Data)

Candida albicans

Concentration (Pharmacological Data)

136.7 μg/ml

Further Details (Pharmacological Data)

essential oil obtained by microwave distillation

Results

no effect

Tosun, Gonca; Yayli, Buesra; Arslan, Tayfun; Yasar, Ahmet; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 5; (2012); p. 1955 - 1958, View in Reaxys 18 of 19

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Saccharomyces cerevisiae

Concentration (Pharmacological Data)

134.6 μg/ml

Further Details (Pharmacological Data)

essential oil obtained by hydrodistillation

Results

no effect

Tosun, Gonca; Yayli, Buesra; Arslan, Tayfun; Yasar, Ahmet; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 5; (2012); p. 1955 - 1958, View in Reaxys 19 of 19

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Saccharomyces cerevisiae

Concentration (Pharmacological Data)

136.7 μg/ml

Further Details (Pharmacological Data)

essential oil obtained by microwave distillation

Results

no effect

Tosun, Gonca; Yayli, Buesra; Arslan, Tayfun; Yasar, Ahmet; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 24; nb. 5; (2012); p. 1955 - 1958, View in Reaxys

Reaxys ID 23014529 View in Reaxys

346/383 Chemical Name: extract of Olea europea L., Chemlali cultivar, leaves, fresh, Southern Tunisia, Gafsa, October 2009 Type of Substance: mixture (composition partially given) Composition: Comp. Name: 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one; trans-3-hexene-1-ol; 3-ethenylpyridine; benzaldehyde; benzyl alcohol; octanol; pelargonaldehyde; 2-phenyl-ethanol; (E)-2-decenal; 2-(4-hydroxy-3-methoxyphenyl)ethene Note:

No Structure

Pharmacological Data (11) 1 of 11

Comment (Pharmacological Data)

Bioactivities present

Brahmi, Faten; Issaoui, Manel; Dhibi, Madiha; Dabbou, Samia; Hammami, Mohamed; Flamini, Guido; Mastouri, Maha; Medicinal Chemistry Research; vol. 21; nb. 10; (2012); p. 2863 - 2872,10, View in Reaxys 2 of 11

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Enterococcus faecalis ATCC 29212

261/286

2016-04-09 17:37:50

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Results

no effect

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Escherichia coli ATCC 25922

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Further Details (Pharmacological Data)

minimum inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

70 μg/ml

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Pseudomonas aeruginosa ATCC 27950

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Further Details (Pharmacological Data)

minimum inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

620 μg/ml

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Staphylococcus aureus ATCC 27950

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Further Details (Pharmacological Data)

minimum inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

2500 μg/ml

262/286

2016-04-09 17:37:50

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida albicans ATCC 90028

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Results

no effect

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida glabrata ATCC 90030

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Results

no effect

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida kreusei ATCC 6258

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Further Details (Pharmacological Data)

minimum inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

150 μg/ml

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida parapsilosis ATCC 22019

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Results

no effect

Brahmi, Faten; Issaoui, Manel; Dhibi, Madiha; Dabbou, Samia; Hammami, Mohamed; Flamini, Guido; Mastouri, Maha; Medicinal Chemistry Research; vol. 21; nb. 10; (2012); p. 2863 - 2872,10, View in Reaxys

263/286

2016-04-09 17:37:50

10 of 11

Effect (Pharmacological Data)

radical scavenging

Species or Test-System (Pharmacological Data)

ABTS radical cation

Method (Pharmacological Data)

name of assay/method: ABTS assay

Further Details (Pharmacological Data)

inhibitory concentration (IC)

Type (Pharmacological Data)

IC50

Value of Type (Pharmacological Data)

14530.06 μg/ml

Effect (Pharmacological Data)

radical scavenging

Species or Test-System (Pharmacological Data)

DPPH radical

Kind of Dosing (Pharmacological Data)

title comp. in methanol

Method (Pharmacological Data)

name of assay/method: DPPH radical scavenging assay

Further Details (Pharmacological Data)

inhibitory concentration (IC)

Type (Pharmacological Data)

IC50

Value of Type (Pharmacological Data)

3470.9 μg/ml

Brahmi, Faten; Issaoui, Manel; Dhibi, Madiha; Dabbou, Samia; Hammami, Mohamed; Flamini, Guido; Mastouri, Maha; Medicinal Chemistry Research; vol. 21; nb. 10; (2012); p. 2863 - 2872,10, View in Reaxys

Reaxys ID 23014530 View in Reaxys

347/383 Chemical Name: extract of Olea europea L., Neb jemel cultivar, leaves, dried, Central Tunisia, Mahdia, October 2009 Type of Substance: mixture (composition partially given) Composition: Comp. Name: trans-3-hexene-1-ol; benzaldehyde; 3-ethenylpyridine; phenol; benzyl alcohol; pelargonaldehyde; 2-phenyl-ethanol; 2-hydroxybenzoic acid methyl ester; (-)-endo-α-bergamotene; 6,10-dimethyl-undeca-5,9-dien-2-one Note:

No Structure

Pharmacological Data (11) 1 of 11

Comment (Pharmacological Data)

Bioactivities present

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Enterococcus faecalis ATCC 29212

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

264/286

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Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Further Details (Pharmacological Data)

minimum inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

2500 μmol/l

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Escherichia coli ATCC 25922

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Results

no effect

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Pseudomonas aeruginosa ATCC 27950

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Further Details (Pharmacological Data)

minimum inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

2500 μg/ml

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Staphylococcus aureus ATCC 27950

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Further Details (Pharmacological Data)

minimum inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

70 μg/ml

Brahmi, Faten; Issaoui, Manel; Dhibi, Madiha; Dabbou, Samia; Hammami, Mohamed; Flamini, Guido; Mastouri, Maha; Medicinal Chemistry Research; vol. 21; nb. 10; (2012); p. 2863 - 2872,10, View in Reaxys

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6 of 11

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida albicans ATCC 90028

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Further Details (Pharmacological Data)

minimum inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

310 μg/ml

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida glabrata ATCC 90030

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Further Details (Pharmacological Data)

minimum inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

150 μg/ml

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida kreusei ATCC 6258

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Further Details (Pharmacological Data)

minimum inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

1250 μg/ml

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida parapsilosis ATCC 22019

266/286

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Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Further Details (Pharmacological Data)

minimum inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

310 μg/ml

Effect (Pharmacological Data)

radical scavenging

Species or Test-System (Pharmacological Data)

ABTS radical cation

Method (Pharmacological Data)

name of assay/method: ABTS assay

Further Details (Pharmacological Data)

inhibitory concentration (IC)

Type (Pharmacological Data)

IC50

Value of Type (Pharmacological Data)

14780.21 μg/ml

Effect (Pharmacological Data)

radical scavenging

Species or Test-System (Pharmacological Data)

DPPH radical

Kind of Dosing (Pharmacological Data)

title comp. in methanol

Method (Pharmacological Data)

name of assay/method: DPPH radical scavenging assay

Further Details (Pharmacological Data)

inhibitory concentration (IC)

Type (Pharmacological Data)

IC50

Value of Type (Pharmacological Data)

3190.52 μg/ml

Brahmi, Faten; Issaoui, Manel; Dhibi, Madiha; Dabbou, Samia; Hammami, Mohamed; Flamini, Guido; Mastouri, Maha; Medicinal Chemistry Research; vol. 21; nb. 10; (2012); p. 2863 - 2872,10, View in Reaxys

Reaxys ID 23014531 View in Reaxys

348/383 Chemical Name: extract of Olea europea L., Neb jemel cultivar, leaves, fresh, Central Tunisia, Mahdia, October 2009 Type of Substance: mixture (composition partially given) Composition: Comp. Name: trans-3-hexene-1-ol; benzaldehyde; 3-ethenylpyridine; (2E,4Z)-hexa-2,4-dien-1-al; benzyl alcohol; pelargonaldehyde; cyclobenzothiazole; 2-(4-hydroxy-3methoxyphenyl)ethene; 1-(2,6,6-trimethyl-1,3-cyclohexadien-1yl)-2-buten-1-one; (-)-endo-α-bergamotene

No Structure

267/286

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Note: Pharmacological Data (11) 1 of 11

Comment (Pharmacological Data)

Bioactivities present

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Enterococcus faecalis ATCC 29212

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Further Details (Pharmacological Data)

minimum inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

70 μmol/l

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Escherichia coli ATCC 25922

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Further Details (Pharmacological Data)

minimum inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

2500 μg/ml

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Pseudomonas aeruginosa ATCC 27950

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Further Details (Pharmacological Data)

minimum inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

2500 μg/ml

268/286

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Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Staphylococcus aureus ATCC 27950

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Further Details (Pharmacological Data)

minimum inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

Value of Type (Pharmacological Data)

70 μg/ml

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida albicans ATCC 90028

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Results

no effect

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida glabrata ATCC 90030

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Results

no effect

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida kreusei ATCC 6258

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Further Details (Pharmacological Data)

minimum inhibitory concentration (MIC)

Type (Pharmacological Data)

MIC

269/286

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Value of Type (Pharmacological Data)

2500 μg/ml

Effect (Pharmacological Data)

antifungal

Species or Test-System (Pharmacological Data)

Candida parapsilosis ATCC 22019

Kind of Dosing (Pharmacological Data)

title comp. dissolved in 10percent DMSO

Method (Pharmacological Data)

name of assay/method: Micro-well dilution assay

Results

no effect

Effect (Pharmacological Data)

radical scavenging

Species or Test-System (Pharmacological Data)

ABTS radical cation

Method (Pharmacological Data)

name of assay/method: ABTS assay

Further Details (Pharmacological Data)

inhibitory concentration (IC)

Type (Pharmacological Data)

IC50

Value of Type (Pharmacological Data)

12320.47 μg/ml

Effect (Pharmacological Data)

radical scavenging

Species or Test-System (Pharmacological Data)

DPPH radical

Kind of Dosing (Pharmacological Data)

title comp. in methanol

Method (Pharmacological Data)

name of assay/method: DPPH radical scavenging assay

Further Details (Pharmacological Data)

inhibitory concentration (IC)

Type (Pharmacological Data)

IC50

Value of Type (Pharmacological Data)

2260.26 μg/ml

Brahmi, Faten; Issaoui, Manel; Dhibi, Madiha; Dabbou, Samia; Hammami, Mohamed; Flamini, Guido; Mastouri, Maha; Medicinal Chemistry Research; vol. 21; nb. 10; (2012); p. 2863 - 2872,10, View in Reaxys

Reaxys ID 23409676 View in Reaxys

349/383 Type of Substance: mixture (composition completely given) Composition: Comp. Name: benzaldehyde; 3,7-dimethyl-2,6octadienal Composition: Comp. Conc.: 50 percent; 50 percent

No Structure

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Note: Substance Label (1) Label References Composition H

Patent; Takasago International Corporation; Kang, Raphael KL.; Cilia, Alba T.; US2013/71347; (2013); (A1) English, View in Reaxys

Pharmacological Data (6) 1 of 6

Comment (Pharmacological Data)

Bioactivities present

Patent; Takasago International Corporation; Kang, Raphael KL.; Cilia, Alba T.; US2013/71347; (2013); (A1) English, View in Reaxys 2 of 6

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Enterococcus faecalis ATCC 29212

Concentration (Pharmacological Data)

9.3 mg/l

Kind of Dosing (Pharmacological Data)

title comp. applied in vapor phase

Results

no effect

Location

Paragraph 0046-0058

Patent; Takasago International Corporation; Kang, Raphael KL.; Cilia, Alba T.; US2013/71347; (2013); (A1) English, View in Reaxys 3 of 6

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Enterococcus hirae ATCC 10541

Concentration (Pharmacological Data)

9.3 mg/l

Kind of Dosing (Pharmacological Data)

title comp. applied in vapor phase

Results

no effect

Location

Paragraph 0046-0058

Patent; Takasago International Corporation; Kang, Raphael KL.; Cilia, Alba T.; US2013/71347; (2013); (A1) English, View in Reaxys 4 of 6

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Escherichia coli ATCC 10536

Concentration (Pharmacological Data)

9.3 mg/l

Kind of Dosing (Pharmacological Data)

title comp. applied in vapor phase

Results

no effect

Location

Paragraph 0046-0058

Patent; Takasago International Corporation; Kang, Raphael KL.; Cilia, Alba T.; US2013/71347; (2013); (A1) English, View in Reaxys 5 of 6

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Pseudomonas aeruginosa ATCC 15422

Concentration (Pharmacological Data)

9.3 mg/l

271/286

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Kind of Dosing (Pharmacological Data)

title comp. applied in vapor phase

Results

no effect

Location

Paragraph 0046-0058

Patent; Takasago International Corporation; Kang, Raphael KL.; Cilia, Alba T.; US2013/71347; (2013); (A1) English, View in Reaxys 6 of 6

Effect (Pharmacological Data)

antibacterial

Species or Test-System (Pharmacological Data)

Salmonella enterica ATCC 13311

Concentration (Pharmacological Data)

9.3 mg/l

Kind of Dosing (Pharmacological Data)

title comp. applied in vapor phase

Results

no effect

Location

Paragraph 0046-0058

Patent; Takasago International Corporation; Kang, Raphael KL.; Cilia, Alba T.; US2013/71347; (2013); (A1) English, View in Reaxys

Reaxys ID 23871808 View in Reaxys

350/383 Chemical Name: chloroform, methanol extract of Inula helenium, roots Type of Substance: mixture (composition partially given) Composition: Comp. Name: 3-mono-O-caffeoylquinic acid; Alantolactone; 3-(3,4-dihydroxyphenyl)-2-propenoic acid; Isoquercetin; 5-O-feruloylquinic acid; butan-1-ol; 2-methoxy-ethanol; 2-ethyl-n-hexanol; 2-propenoic acid 2-methylcyclohexyl ester; benzaldehyde; (-)-Beta-Elemene; benzoic acid methyl ester; acetophenone; α-muurolene; α,α-dimethylbenzyl alcohol; βselinene; 1,2,3,4,4α,5,6,8α-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-[2R-(2α,4αα,8αα)]-naphthalene; azulene; benzene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-; 3-hydroxy-2,2-dimethylpropanol; benzyl alcohol; 2-ethyl-1-hexanoic acid; n-dodecanol; phenol; n-tetradecyl alcohol; hexadecanoic acid methyl ester; 2,4-di-tert-butylphenol; oleic acid methyl ester; mono-(2-ethylhexyl)phthalate Note:

No Structure

Pharmacological Data (2) 1 of 2

Comment (Pharmacological Data)

Bioactivities present

Spiridon, Iuliana; Nechita, Constantin Bogdan; Niculaua, Marius; Silion, Mihaela; Armatu, Alice; Teaca, Carmen-Alice; Bodirlau, Ruxanda; Central European Journal of Chemistry; vol. 11; nb. 10; (2013); p. 1699 - 1709, View in Reaxys 2 of 2

Comment (Pharmacological Data)

physiological behaviour discussed

Reaxys ID 23987184 View in Reaxys

351/383

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Chemical Name: distillate of Salvia x jamensis J. Compton, aerial parts, Italy, Urbino, flowering period Type of Substance: mixture (composition partially given) Composition: Comp. Name: 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene; (1S,5S)-6,6dimethyl-2-methylenebicyclo[3.1.1]heptane; p-mentha-1,8-diene; trans-Caryophyllene; trans-3-hexene-1-ol; (-)-Δ3-thujene; 2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane; benzaldehyde; Sabinene; ethyl-n-amylcarbinol Note:

No Structure

Pharmacological Data (2) 1 of 2

Comment (Pharmacological Data)

Bioactivities present

Fraternale, Daniele; Albertini, Maria Cristina; Rudov, Alexander; Flamini, Guido; Ricci, Donata; Bisio, Angela; Battistelli, Michela; Accorsi, Augusto; Natural Product Research; vol. 27; nb. 17; (2013); p. 1583 - 1588, View in Reaxys 2 of 2

Comment (Pharmacological Data)

physiological behaviour discussed

Reaxys ID 24667942 View in Reaxys

352/383 Linear Structure Formula: C7H6O*C6H7N Molecular Formula: C6H7N*C7H6O Molecular Weight: 199.252 InChI Key: YMMJGTREUGLQTR-UHFFFAOYSA-N Note:

NH 2 O

UV/VIS Spectroscopy (1) 1 of 1

Solvent (UV/VIS Spectroscopy)

hexane

Absorption Maxima (UV/ 241.4 VIS) [nm] Ext./Abs. Coefficient [l·mol-1cm-1]

3350000

Santhi; Krishnamurthy; Kannappan; Kumar; Journal of Molecular Liquids; vol. 188; (2013); p. 120 - 125, View in Reaxys Quantum Chemical Calculations (1) Calculated Prop- Method (Quantum References erties Chemical Calculations) Ionization potential, orbital energy; Dipole moment, dipole moment derivative

Other semi-empir- Santhi; Krishnamurthy; Kannappan; Kumar; Journal of Molecular Liquids; vol. 188; ical calcns. (2013); p. 120 - 125, View in Reaxys (Hueckel, PPP)

Reaxys ID 24890575 View in Reaxys H

353/383 Linear Structure Formula: CCl4*C7H6O Molecular Formula: CCl4*C7H6O Molecular Weight: 259.947 InChI Key: QCHPKRPGXCZJCR-UHFFFAOYSA-N Note:

Cl O

Cl Cl

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Pharmacological Data (1) 1 of 1

Comment (Pharmacological Data)

Bioactivities present

V. V. Marysheva; P. D. Shabanov; Pharm Chem J; vol. 40; nb. 5; (2006); p. 251 - 253, View in Reaxys

Reaxys ID 25096885 View in Reaxys

354/383 Linear Structure Formula: C7H6O*C15H13NO Molecular Formula: C7H6O*C15H13NO Molecular Weight: 329.398 InChI Key: ORWVAUBGUGPKSV-ICSBZGNSSA-N Note:

NH 2

O E

Pharmacological Data (1) 1 of 1

Comment (Pharmacological Data)

Bioactivities present

Blickenstaff; Hanson; Reddy; Witt; Bioorganic and Medicinal Chemistry; vol. 3; nb. 7; (1995); p. 917 - 922, View in Reaxys

Reaxys ID 26958303 View in Reaxys

355/383 Chemical Name: hydrodistillate of Neckera complanata (Hedw.) Huebener; collected from Sevinς village, Maςka, Trabzon, Turkey (at height of 315 m) in May 2011 Type of Substance: mixture (composition partially given) Composition: Comp. Name: octan-3-one; p-mentha-1,8-diene; octyldodecane; D,L-fenoxaprop-ethyl; heptanal; 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene; (dl)-cis-1-octen-3-ol; exo-bornyl acetate; benzaldehyde; Caprylic Aldehyde Note:

No Structure

Pharmacological Data (2) 1 of 2

Comment (Pharmacological Data)

Bioactivities present

Cansu, Tayyibe Beyza; Oezdemir, Turan; Batan, Nevzat; Yayli, Buesra; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 26; nb. 7; (2014); p. 2005 - 2008, View in Reaxys 2 of 2

Comment (Pharmacological Data)

physiological behaviour discussed

Cansu, Tayyibe Beyza; Oezdemir, Turan; Batan, Nevzat; Yayli, Buesra; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 26; nb. 7; (2014); p. 2005 - 2008, View in Reaxys

Reaxys ID 27371891 View in Reaxys

356/383 Chemical Name: essential oil of Cinnamomum zeylanicum L., Italy, Pisa, June 2011 Type of Substance: mixture (composition partially given) Composition: Comp. Name: hexan-1-ol; alpha-Thujene; 2,6,6trimethylbicyclo[3.1.1]hept-2-ene; 2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane; benzaldehyde; (1S,5S)-6,6dimethyl-2methylenebicyclo[3.1.1]heptane; 7-methyl--3-methylen-1,6-octadiene; α-phellandrene; (+)-3-carene; 1-methyl-4-isopropyl-1,3-cyclohexadiene

No Structure

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Note: Substance Label (1) Label References Cz

Fratini, Filippo; Casella, Sergio; Leonardi, Michele; Pisseri, Francesca; Ebani, Valentina Virginia; Pistelli, Laura; Pistelli, Luisa; Fitoterapia; vol. 96; (2014); p. 1 - 7, View in Reaxys

Pharmacological Data (2) 1 of 2

Comment (Pharmacological Data)

Bioactivities present

Fratini, Filippo; Casella, Sergio; Leonardi, Michele; Pisseri, Francesca; Ebani, Valentina Virginia; Pistelli, Laura; Pistelli, Luisa; Fitoterapia; vol. 96; (2014); p. 1 - 7, View in Reaxys 2 of 2

Comment (Pharmacological Data)

physiological behaviour discussed

Fratini, Filippo; Casella, Sergio; Leonardi, Michele; Pisseri, Francesca; Ebani, Valentina Virginia; Pistelli, Laura; Pistelli, Luisa; Fitoterapia; vol. 96; (2014); p. 1 - 7, View in Reaxys

Reaxys ID 27388177 View in Reaxys

357/383 Composition: Comp. Name: benzaldehyde; Caprylic Aldehyde; heptanal; (dl)-cis-1-octen-3-ol; 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene; octan-3-one; octyldodecane; D,L-fenoxaprop-ethyl; p-mentha-1,8-diene; exo-bornyl acetate Note:

No Structure

Pharmacological Data (1) 1 of 1

Comment (Pharmacological Data)

Bioactivities present

Cansu, Tayyibe Beyza; Oezdemir, Turan; Batan, Nevzat; Yayli, Buesra; Karaoglu, Senguel Alpay; Yayli, Nurettin; Asian Journal of Chemistry; vol. 26; nb. 7; (2014); p. 2005 - 2008, View in Reaxys

Reaxys ID 27429309 View in Reaxys

358/383 Chemical Name: essential oil of Liquidambar orientalis, Germany, Buhl/Baden, Weinstrasse, AYUS GmbH Type of Substance: mixture (composition partially given) Composition: Comp. Name: styrene; benzaldehyde; benzyl alcohol; acetophenone; sec-phenethyl alcohol; Hydrocinnamic alcohol; (E)-cinnamaldehyde; 3-phenyl-2-propen-1-ol (cinnamyl alcohol); 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene; (1S,5S)-6,6dimethyl-2-methylenebicyclo[3.1.1]heptane Composition: Comp. Conc.: 1.56 weight percent; 0.47 weight percent; 1.22 weight percent; 0.19 weight percent; 0.17 weight percent; 41.13 weight percent; 0.24 weight percent; 45.07 weight percent; 1.02 weight percent; 0.15 weight percent Note:

No Structure

Pharmacological Data (2) 1 of 2

Comment (Pharmacological Data)

Bioactivities present

Park, Il-Kwon; Molecules; vol. 19; nb. 8; (2014); p. 12547 - 12558, View in Reaxys 2 of 2

Comment (Pharmacological Data)

physiological behaviour discussed

Park, Il-Kwon; Molecules; vol. 19; nb. 8; (2014); p. 12547 - 12558, View in Reaxys

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Reaxys ID 27485093 View in Reaxys

359/383 Chemical Name: benzaldehyde-water-toluene mixture Type of Substance: mixture (composition partially given) Composition: Comp. Name: water; toluene; benzaldehyde Note:

No Structure Liquid/Liquid Systems (MCS) (1) 1 of 1

Description (Liquid/ Liquid Systems (MCS))

Liquid/liquid system phase diagram

Chen, Long; Chen, Lifang; Ye, Yinmei; Qi, Zhiwen; Freund, Hannsjoerg; Sundmacher, Kai; Catalysis Communications; vol. 28; (2012); p. 143 - 146, View in Reaxys

Reaxys ID 27552551 View in Reaxys

360/383 Composition: Comp. Name: benzaldehyde; 2,2-dimethyl-3methylenebicyclo[2.2.1]heptane; hexan-1-ol; α-phellandrene; (1S,5S)-6,6dimethyl-2-methylenebicyclo[3.1.1]heptane; 7-methyl--3-methylen-1,6-octadiene; 1-methyl-4-isopropyl-1,3-cyclohexadiene; (+)-3-carene; (-)-1S,5S-α-pinene; (-)-Δ3-thujene Note:

No Structure

Pharmacological Data (1) 1 of 1

Comment (Pharmacological Data)

Bioactivities present

Fratini, Filippo; Casella, Sergio; Leonardi, Michele; Pisseri, Francesca; Ebani, Valentina Virginia; Pistelli, Laura; Pistelli, Luisa; Fitoterapia; vol. 96; (2014); p. 1 - 7, View in Reaxys

Reaxys ID 27606117 View in Reaxys

361/383 [3,5-13C

Chemical Name: 2]2,4,6-trideuteriobenzaldehyde Linear Structure Formula: C5 (13)C2H3 (2)H3O Molecular Formula: C7H6O Molecular Weight: 111.078 InChI Key: HUMNYLRZRPPJDN-LPSPIFMCSA-N Note:

H 13C 2H

O 13C

Substance Label (1) Label References 11

Lichtenecker, R. J.; Organic and Biomolecular Chemistry; vol. 12; nb. 38; (2014); p. 7551 - 7560, View in Reaxys

Crystal Property Description (1) Colour & Other References Properties colourless

Lichtenecker, R. J.; Organic and Biomolecular Chemistry; vol. 12; nb. 38; (2014); p. 7551 - 7560, View in Reaxys

NMR Spectroscopy (2) 1 of 2

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Frequency (NMR Spectroscopy) [MHz]

400

Location

supporting information

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Lichtenecker, R. J.; Organic and Biomolecular Chemistry; vol. 12; nb. 38; (2014); p. 7551 - 7560, View in Reaxys 2 of 2

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Frequency (NMR Spectroscopy) [MHz]

100.6

Location

supporting information

Lichtenecker, R. J.; Organic and Biomolecular Chemistry; vol. 12; nb. 38; (2014); p. 7551 - 7560, View in Reaxys Mass Spectrometry (1) Description (Mass References Spectrometry) electron impact (EI); spectrum

Lichtenecker, R. J.; Organic and Biomolecular Chemistry; vol. 12; nb. 38; (2014); p. 7551 - 7560, View in Reaxys

Reaxys ID 27606124 View in Reaxys

362/383 [4-13C]2,3,5,6-tetradeuteriobenzaldehyde

Chemical Name: Linear Structure Formula: C6 (13)CH2 (2)H4O Molecular Formula: C7H6O Molecular Weight: 111.081 InChI Key: HUMNYLRZRPPJDN-HFTANZPLSA-N Note:

2H 2H

H 13C

2H 2H

Substance Label (1) Label References 20

Lichtenecker, R. J.; Organic and Biomolecular Chemistry; vol. 12; nb. 38; (2014); p. 7551 - 7560, View in Reaxys

Crystal Property Description (1) Colour & Other References Properties yellow

Lichtenecker, R. J.; Organic and Biomolecular Chemistry; vol. 12; nb. 38; (2014); p. 7551 - 7560, View in Reaxys

NMR Spectroscopy (2) 1 of 2

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

400

Location

supporting information

Lichtenecker, R. J.; Organic and Biomolecular Chemistry; vol. 12; nb. 38; (2014); p. 7551 - 7560, View in Reaxys 2 of 2

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- chloroform-d1 scopy)

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Frequency (NMR Spectroscopy) [MHz]

100.6

Location

supporting information

Lichtenecker, R. J.; Organic and Biomolecular Chemistry; vol. 12; nb. 38; (2014); p. 7551 - 7560, View in Reaxys

Reaxys ID 27894152 View in Reaxys

363/383 Chemical Name: water distillate of Cinnamomum osmophloeum, leaves, Taiwan, Hualien County 982, Fenglin Town, 349, Section 2,Zhongzheng Road, Wenberli Biotech Corporation Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; 3-phenyl-propionaldehyde; cis-cinnamic aldehyde; 2-methoxy-4-(2-propenyl)phenol Note:

No Structure

Pharmacological Data (1) 1 of 1

Comment (Pharmacological Data)

physiological behaviour discussed

Fang, Shiuh-Bin; Ko, Hsin-Yu; Huang, Sheng-Tung; Huang, Chih-Hung; Li, Li-Ting; Chen, Chia-Chun; Wang, Ke-Chuan; Pai, Cheng-Pin; Lee, Hung-Chang; Fang, Hsu-Wei; RSC Advances; vol. 5; nb. 28; (2015); p. 22097 22105, View in Reaxys

Reaxys ID 28309695 View in Reaxys 13C –

364/383 (13)CH

Linear Structure Formula: C6 Molecular Formula: C7H5O*C12H27P*I*Pd Molecular Weight: 541.75 InChI Key: CKSALJXSZLNXJD-DUNNPMTESA-M Note:

Pd2+

I–

(1-)*C H P*Pd(2+)*I(1-) 5O 12 27

Substance Label (1) Label References 13CO-7

Andersen, Thomas L.; Friis, Stig D.; Audrain, Hlne; Nordeman, Patrik; Antoni, Gunnar; Skrydstrup, Troels; Journal of the American Chemical Society; vol. 137; nb. 4; (2015); p. 1548 - 1555, View in Reaxys

NMR Spectroscopy (2) 1 of 2

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Frequency (NMR Spectroscopy) [MHz]

100

Location

supporting information

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2 of 2

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

31P

Frequency (NMR Spectroscopy) [MHz]

100

Location

supporting information

Reaxys ID 28309697 View in Reaxys

365/383

O 13C –

I–

Linear Structure Formula: C6 (13)CH5O(1-)*C24H39P*Pd(2+)*I(1-) Molecular Formula: C7H5O*C24H39P*I*Pd Molecular Weight: 697.977 InChI Key: AJXVPQSORKXJCB-DUNNPMTESA-M Note:

Pd2+

Substance Label (1) Label References 13CO-8

NMR Spectroscopy (2) 1 of 2

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Frequency (NMR Spectroscopy) [MHz]

100

Location

supporting information

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

31P

Frequency (NMR Spectroscopy) [MHz]

100

Location

supporting information

Reaxys ID 28309708 View in Reaxys

366/383

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C–

Linear Structure Formula: C33H49P*C7H5O(1-)*Pd(2+)*I(1-) Molecular Formula: C7H5O*C33H49P*I*Pd Molecular Weight: 815.166 InChI Key: VTMGJNACCHCZEK-UHFFFAOYSA-M Note:

I– Pd2+

Substance Label (1) Label References 13CO-3

NMR Spectroscopy (2) 1 of 2

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Frequency (NMR Spectroscopy) [MHz]

100

Location

supporting information

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

31P

Frequency (NMR Spectroscopy) [MHz]

100

Location

supporting information

Reaxys ID 28407989 View in Reaxys

367/383 Chemical Name: ethanol extract of Ailanthus altissima, leaf, Romania, Bucharest, June 2013 Type of Substance: mixture (composition partially given) Composition: Comp. Name: 4-aminopyrimidin-2-one; Phytol; glycerol; benzaldehyde; anhydrous amyl acetate; octanoic acid; 2-[2-(2-methoxy-ethoxy)-ethoxy]-ethanol; 2,2-dimethyl-butyric acid; D-guanosine; β-D-galactose Note:

No Structure

Pharmacological Data (1) 1 of 1

Comment (Pharmacological Data)

physiological behaviour discussed

Popa, Claudia Valentina; Lungu, Liliana; Cristache, Ligia Florentina; Ciuculescu, Crinu; Danet, Andrei Florin; Farcasanu, Ileana Cornelia; Natural Product Research; vol. 29; nb. 18; (2015); p. 1744 - 1747, View in Reaxys

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Reaxys ID 28410871 View in Reaxys

368/383 Chemical Name: essential oil distillate of Salvia verbenaca (Sw), aerial parts, grown wild, Piano Battaglia, Sicily, southern Italy, July 2009 Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; 9,12,15-octadecatrienal; β-phellandrene; p-mentha-1,8-diene; beta-Caryophyllene oxide; hexadecanoic acid; (Z)-9-octadecenoic acid; 4(2,6,6-trimethyl-1-cyclohexenyl-1-yl)-3-buten-2-one; (+)-spathulenol; ethyl hexadecanoate Note:

No Structure

Pharmacological Data (1) 1 of 1

Comment (Pharmacological Data)

physiological behaviour discussed

Russo, Alessandra; Cardile, Venera; Graziano, Adriana C.E.; Formisano, Carmen; Rigano, Daniela; Canzoneri, Marisa; Bruno, Maurizio; Senatore, Felice; Natural Product Research; vol. 29; nb. 17; (2015); p. 1630 1640, View in Reaxys

Reaxys ID 28632439 View in Reaxys

369/383 Chemical Name: n-hexane, water extract of Ligustrum compactum, flowers, China, Changchun city, July 2013 Type of Substance: mixture (composition partially given) Composition: Comp. Name: 2-methoxylphenol; 3,7-dimethylocta-1,6-dien-3-ol; 2-phenylethanol; 2-methylpentan-2-ol; hexan-1-ol; phenol; benzaldehyde; benzyl alcohol; octa-2,7-dien-1ol; 1,3-Benzothiazole Composition: Comp. Conc.: 4.114 percent; 8.853 percent; 61.66 percent; 0.232 percent; 2.474 percent; 1.491 percent; 0.132 percent; 7.972 percent; 0.107 percent; 0.418 percent Note:

No Structure

Pharmacological Data (1) 1 of 1

Comment (Pharmacological Data)

physiological behaviour discussed

Yu, Lan; Ren, Ji-Xiang; Nan, Hong-Mei; Liu, Bao-Feng; Natural Product Research; vol. 29; nb. 18; (2015); p. 1779 - 1782, View in Reaxys

Reaxys ID 28650089 View in Reaxys

2 –N

Chemical Name: Fe(trans-4,4’-vinylenedipyridine)2(NCS)2*2PhCHO; Fe(tvp)2(NCS)2*2PhCHO Linear Structure Formula: 2C7H6O*2C12H10N2*2CNS(1-)*Fe(2+) Molecular Formula: 2CNS*2C7H6O*2C12H10N2*Fe Molecular Weight: 748.712 InChI Key: BUMCFSRVTBLUGX-YOTINIEPSA-N Note:

Fe 2+

370/383

Density (1) 1 of 1

Measurement Temperature [°C]

-153.16

Type (Density)

crystallographic

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Crystal System (1) Crystal System References Tetragonal

Dielectric Constant (1) Dielectric ConComment (Dielec- References stant tric Constant) 17

Solid

Heat Capacity Cp (1) Location Comment (Heat Capacity Cp) supporting information

Cp Diagram; Solid

Magnetic Data (1) Description (Mag- Temperature netic Data) (Magnetic Data) [°C] Curie temperature -105.46 - -79.16

Romero-Morcillo, Tania; De La Pinta, Noelia; Callejo, Lorena M.; Pieiro-Lpez, Luca; Muoz, M. Carmen; Madariaga, Gotzon; Ferrer, Sacramento; Breczewski, Tomasz; Corts, Roberto; Real, Jos A.; Chemistry - A European Journal; vol. 21; nb. 34; (2015); p. 12112 - 12120, View in Reaxys References Romero-Morcillo, Tania; De La Pinta, Noelia; Callejo, Lorena M.; Pieiro-Lpez, Luca; Muoz, M. Carmen; Madariaga, Gotzon; Ferrer, Sacramento; Breczewski, Tomasz; Corts, Roberto; Real, Jos A.; Chemistry - A European Journal; vol. 21; nb. 34; (2015); p. 12112 - 12120, View in Reaxys References

Magnetic Susceptibility (1) Location References supporting information Space Group (1) Space Group 130

References

a = 15.327 Å; c = 15.5222 Å; T = 120 K; Method = Single crystal Xray diffraction

Reaxys ID 28668365 View in Reaxys

371/383

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Chemical Name: RuCl2(AsPh3)(C6H5CHO)2; bis(benzaldehyde)dichloro(triphenylarsine)ruthenium Linear Structure Formula: 2C7H6O*Ru(2+)*2Cl(1-)*C18H15As Molecular Formula: 2C7H6O*C18H15As*2Cl*Ru Molecular Weight: 690.463 InChI Key: MOQIRRMQBCQSGH-UHFFFAOYSA-M Note:

2 Cl – O

Ru 2+

Melting Point (1) 1 of 1

Melting Point [°C]

188 - 192

Behnia, Ava; Tamaddoni Jahromi, Bahareh; Nemati Kharat, Ali; Journal of Coordination Chemistry; vol. 67; nb. 18; (2014); p. 3018 - 3025, View in Reaxys Crystal Property Description (1) Colour & Other References Properties brown-yellow

Behnia, Ava; Tamaddoni Jahromi, Bahareh; Nemati Kharat, Ali; Journal of Coordination Chemistry; vol. 67; nb. 18; (2014); p. 3018 - 3025, View in Reaxys

NMR Spectroscopy (1) 1 of 1

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Behnia, Ava; Tamaddoni Jahromi, Bahareh; Nemati Kharat, Ali; Journal of Coordination Chemistry; vol. 67; nb. 18; (2014); p. 3018 - 3025, View in Reaxys

Reaxys ID 28887150 View in Reaxys

372/383 Chemical Name: essential of Alpinia zerumbet (shima), leaves Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; 1,8-Epoxy-p-menthane; 3,7-dimethylocta-1,6-dien-3-ol; γ-terpineol; methyl 3-phenyl-2-propenoate; 4-Phenyl-2-butanone; 2-tert-butylphenyl pivalate; carvacrol; cuminol; beta-Caryophyllene oxide

No Structure

Pharmacological Data (1) 1 of 1

Comment (Pharmacological Data)

physiological behaviour discussed

Tu, Pham Thi Be; Tawata, Shinkichi; Molecules; vol. 20; nb. 9; (2015); p. 16723 - 16740, View in Reaxys

Reaxys ID 29130720 View in Reaxys

373/383 Type of Substance: mixture (composition partially given) Composition: Comp. Name: cycloheptaamylose; benzaldehyde

No Structure NMR Spectroscopy (1) 1 of 1

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

283/286

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Solvents (NMR Spectro- water scopy) Frequency (NMR Spectroscopy) [MHz]

500

Location

supporting information

Kataev, Evgeny A.; Ramana Reddy, Mittapalli; Niranjan Reddy, Gangarpu; Reddy, Vemulapati Hanuman; Suresh Reddy, Cirandur; Subba Reddy, Basi V.; New Journal of Chemistry; vol. 40; nb. 2; (2016); p. 1693 - 1697, View in Reaxys

Reaxys ID 11345303 View in Reaxys

374/383 Type of Substance: mixture (composition completely given) Composition: Comp. Name: acrylic acid; acetic acid; water; formic acid; formaldehyd; acrolein; propionic acid; furfural; 2propenyl acrylate; Ameisensaeureallylester; benzaldehyde; maleic anhydride; benzoic acid; phthalic anhydride; 1,3-allenedicarboxylic acid; (10H)-phenothiazine; 4-methoxy-phenol; oxygen Composition: Comp. Conc.: 91.6313 percent; 0.3777 percent; 1.4924 percent; 0.0145 percent; 0.0016 percent; 0.0108 percent; 0.0528 percent; 0.4322 percent; 0.0025 percent; 0.0003 percent; 0.3321 percent; 4.4666 percent; 0.0193 percent; 0.0169 percent; 1.0767 percent; 0.0175 percent; 0.0544 percent; 0.0004 percent

No Structure

Reaxys ID 11354048 View in Reaxys

375/383 Chemical Name: Trusil Banana Flavour Type of Substance: mixture (composition partially given) Composition: Comp. Name: iso-pentyl acetate; 2-methyl-1butyl acetate; 3-methyl-1-butanol; iso-pentyl iso-pentanoate; benzaldehyde; ethyl acetate; propionic acid ethyl ester Composition: Comp. Conc.: 7.5 weight percent; 1.2 weight percent; 0.19 weight percent; 0.13 weight percent; < 0.01 weight percent; 0.01 weight percent; 0.01 weight percent

No Structure

Reaxys ID 11354062 View in Reaxys

376/383 Chemical Name: Artifical Creme de Vanilla Flavour Type of Substance: mixture (composition partially given) Composition: Comp. Name: iso-pentyl acetate; 2-methyl-1butyl acetate; 3-methyl-1-butanol; iso-pentyl iso-pentanoate; benzaldehyde; ethyl acetate; propionic acid ethyl ester Composition: Comp. Conc.: < 0.01 weight percent; < 0.01 weight percent; < 0.01 weight percent; < 0.01 weight percent; < 0.01 weight percent; < 0.01 weight percent; < 0.01 weight percent

No Structure

Reaxys ID 11354064 View in Reaxys

377/383 Chemical Name: BC Banana Flavour Type of Substance: mixture (composition partially given)

No Structure

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Composition: Comp. Name: iso-pentyl acetate; 2-methyl-1butyl acetate; 3-methyl-1-butanol; iso-pentyl iso-pentanoate; benzaldehyde; ethyl acetate; propionic acid ethyl ester Composition: Comp. Conc.: 1.8 weight percent; 0.43 weight percent; < 0.01 weight percent; < 0.01 weight percent; < 0.01 weight percent; < 0.01 weight percent; < 0.01 weight percent

Reaxys ID 11354066 View in Reaxys

378/383 Chemical Name: Trusil Cherry Flavour Type of Substance: mixture (composition partially given) Composition: Comp. Name: iso-pentyl acetate; 2-methyl-1butyl acetate; 3-methyl-1-butanol; iso-pentyl iso-pentanoate; benzaldehyde; ethyl acetate; propionic acid ethyl ester Composition: Comp. Conc.: 0.74 weight percent; 0.15 weight percent; < 0.01 weight percent; 0.39 weight percent; 8.8 weight percent; 2.8 weight percent; < 0.01 weight percent

No Structure

Reaxys ID 11375209 View in Reaxys

379/383 Chemical Name: bitter almond oil; almond oil (bitter) Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; hydrogen cyanide

No Structure

Reaxys ID 11392599 View in Reaxys

380/383 Chemical Name: benzaldehyde; geraniol; geranium oil; manzanate; musk t-93; phenyl acetaldehyde; phenyl ethyl alcohol; phenylethylphenylacetate; rose oxide; verdox; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; geranium oil; 2(1,1-dimethylethyl)cyclohexyl ethanoate; phenylacetaldehyde; 2-phenyl-ethanol; 2-phenylethyl 2-phenylacetate; 4-Methyl-2-(2methylprop-1-enyl)tetrahydropyran Composition: Comp. Conc.: 5 percent; 20 percent; 2 percent; 5 percent; 10 percent; 42 percent

No Structure

Reaxys ID 11397524 View in Reaxys

381/383 Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; citric acid; SD 39C alcohol; mixture of Composition: Comp. Conc.: 10.0 weight percent

No Structure

Reaxys ID 18515015 View in Reaxys

382/383 Chemical Name: benzaldehyde; ethylene brassylate; cis hex-3-en-1-ol; dihydrojasmonate; dipropylene glycol; iso propyl myristate; Santalex T; mixture of Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; cis-3-hexene-1-ol; ethylene brassylate; myristic acid isopropyl ester

No Structure

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Composition: Comp. Conc.: 1.0 weight percent; 1 weight percent; 30 weight percent; 1.8 weight percent

Reaxys ID 18533356 View in Reaxys

383/383 Type of Substance: mixture (composition partially given) Composition: Comp. Name: benzaldehyde; dipropylene glycol Composition: Comp. Conc.: 10 percent

No Structure

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