Azulene, 1,2,3,5,6,7,8,8a-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, [1S-(1α,7α,8aβ)]-
- Formula: C15H24
- Molecular weight: 204.3511
- IUPAC Standard InChIKey: YHAJBLWYOIUHHM-IKCIUXDWSA-N
- CAS Registry Number: 3691-11-0
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Stereoisomers:
- Other names: (3S,3aS,5R)-3,8-Dimethyl-5-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene; Azulene, 1,2,3,5,6,7,8,8a-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, (1S,7R,8aS)-; Guaia-1(10),11-diene; α-Bulnesene; δ-Guaiene; 5-Isopropenyl-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulene-, [1S-(1α,7α,8aβ)]-; δ-Guaiene (α-bulnesene); δ-Guaiene (= α-bulnesene); δ-Guaijene
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- Other data available:
- Options:
Normal alkane RI, non-polar column, custom temperature program
Go To: Top, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Siloxane, 5 % Ph | 5 % Phenyl polydimethyl siloxane | Polydimethyl siloxane, 5 % phenyl | DB-1 | HP-1 |
Column length (m) | 30. | 25. | |||
Carrier gas | Helium | ||||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | |||
Phase thickness (μm) | 0.25 | 0.17 | |||
Program | not specified | not specified | not specified | not specified | not specified |
I | 1508. | 1500. | 1508. | 1505. | 1502. |
Reference | VOC BinBase, 2012 | Chaverri, Diaz, et al., 2011 | Skogerson, Wohlgemuth, et al., 2011 | Xu, Tang, et al., 2010 | Wetwiayaklung, Thavanapong, et al., 2009 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-1 | HP-5 MS | SE-54 | SE-54 | DB-5 |
Column length (m) | 25. | 30. | 25. | 25. | 30. |
Carrier gas | Helium | Helium | Helium | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.17 | 0.25 | 0.25 | 0.25 | |
Program | not specified | 40 0C (10 min) 3 oC/min -> 200 0C 2 0C/min -> 220 0C | 110 0C 2 0C/min -> 160 0C 5 0C/min -> 290 0C (5 min) | not specified | 40C(1min) => 9C/min => 130C => 2C/min => 230C |
I | 1502. | 1505. | 1486. | 1502. | 1503. |
Reference | Wetwiayaklung, Thavanapong, et al., 2009 | Setzer, Stokes, et al., 2007 | Souza, Souza, et al., 2006 | Souza, Souza, et al., 2006 | Hamm, Bleton, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Methyl Silicone | SE-30 | SE-30 | SE-30 | DB-5 |
Column length (m) | 30. | ||||
Carrier gas | He | ||||
Substrate | |||||
Column diameter (mm) | 0.25 | ||||
Phase thickness (μm) | 0.25 | ||||
Program | not specified | not specified | not specified | not specified | 40C (1min) => 9C/min => 130C => 2C/min => 230C |
I | 1503. | 1503. | 1495. | 1495. | 1503. |
Reference | Couladis, Özcan, et al., 2004 | Vinogradov, 2004 | Vinogradov, 2004 | Vinogradov, 2004 | Hamm, Lesellier, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary |
---|---|---|---|
Active phase | DB-1 | DB-5 | Methyl Silicone |
Column length (m) | 30. | 30. | |
Carrier gas | He | He | |
Substrate | |||
Column diameter (mm) | 0.25 | 0.25 | |
Phase thickness (μm) | 0.1 | 0.25 | |
Program | 35C => 4C/min => 180C => 10C/min => 250C | 40C => 2C/min => 60C => 4C/min => 260C | not specified |
I | 1503. | 1503. | 1503. |
Reference | Silva, Matos, et al., 2003 | Andrade, Maia, et al., 2000 | Zenkevich, 1996 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
VOC BinBase, 2012
VOC BinBase,
The volatile compound BinBase (VOC BinBase), 2012, retrieved from http://fiehnlab.ucdavis.edu/projects/VocBinBase and http://binbase.sourceforge.net. [all data]
Chaverri, Diaz, et al., 2011
Chaverri, C.; Diaz, C.; Cicco, J.F.,
Chemical analysis of essential oils from Ocotea gomezii W.C. Burger and Ocotea morae Gomez-Laur. (Lauraceae) collected at Reserva biologica Alberto M. Brenes in Costa Rica and their cytotoxic activity on Tumor cell lines,
J. Braz. Chem. Soc., 2011, 22, 4, s1-s4, https://doi.org/10.1590/S0103-50532011000400018
. [all data]
Skogerson, Wohlgemuth, et al., 2011
Skogerson, K.; Wohlgemuth, G.; Fiehn, O.,
VocBinNase, 2011, retrieved from http://fiehnlab.ucdavis.edu/projects//VocBinBase. [all data]
Xu, Tang, et al., 2010
Xu, X.; Tang, Z.; Liang, Y.,
Comparative analysis of plant essential oils by GC-MS coupled with integrated chemometric resolution methods,
Anal. Methods, 2010, 2, 4, 359-367, https://doi.org/10.1039/b9ay00213h
. [all data]
Wetwiayaklung, Thavanapong, et al., 2009
Wetwiayaklung, P.; Thavanapong, N.; Charoenteeraboon, J.,
Chemical constituents and antimicrobial activity os essential oil and extracts of heartwood of Aquilaria crassna obtained from water distillation and supercritical fluid carbon dioxide extraction,
Silpakorn U Sci. J., 2009, 3, 1, 25-33. [all data]
Setzer, Stokes, et al., 2007
Setzer, W.N.; Stokes, S.L.; Penton, A.F.; Takaku, S.; Haber, W.A.; Hansell, E.; Caffrey, C.R.; McKerrow, J.H.,
Cruzain inhibitory activity of leaf essential oils of neotropical Lauraceae and essential oil components,
Natural Product Communications, 2007, 2, 12, 1203-1210. [all data]
Souza, Souza, et al., 2006
Souza, M.A.A.; Souza, S.R.; Veiga, V.F., Jr.; Cortez, J.K.P.C.; Leal, R. de.S.; Dantas, T.N.C.; Maciel, M.A.M.,
Composicao quimica do oleo fixo de Croton cajucara e determinacao das suas propridades fungicidas,
Braz. J. Pharmacognosy, 2006, 16, 599-610. [all data]
Hamm, Bleton, et al., 2005
Hamm, S.; Bleton, J.; Connan, J.; Tchapla, A.,
A chemical investigation by headspace SPME and GC-MS of volatile and semi-volatile terpenes in various olibanum samples,
Phytochemistry, 2005, 66, 12, 1499-1514, https://doi.org/10.1016/j.phytochem.2005.04.025
. [all data]
Couladis, Özcan, et al., 2004
Couladis, M.; Özcan, M.; Tzakou, O.; Akgül, A.,
Menengic (Pistacia terebinthus L.) agacinin degisik organlarinda ucucu yag bilesimi, Bitkisel Ilac Hammaddeleri Toplantisi, Bildiriler, 29-31 Mayis 2002, 2004, 6. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Hamm, Lesellier, et al., 2003
Hamm, S.; Lesellier, E.; Bleton, J.; Tchapla, A.,
Optimization of headspace solid phase microextraction for gas chromatography/mass spectrometry analysis of widely different volatility and polarity terpenoids in olibanum,
J. Chromatogr. A, 2003, 1018, 1, 73-83, https://doi.org/10.1016/j.chroma.2003.08.027
. [all data]
Silva, Matos, et al., 2003
Silva, M.G.V.; Matos, F.J.A.; Machado, M.I.L.; Craveiro, A.A.,
Essential oils of Ociumum basilicum L., O. basilicum. var. minimum L. and O. basilicum. var. purpurascens Benth. grown in north-eastern Brazil,
Flavour Fragr. J., 2003, 18, 1, 13-14, https://doi.org/10.1002/ffj.1134
. [all data]
Andrade, Maia, et al., 2000
Andrade, E.H.A.; Maia, J.G.S.; Zoghbi, M.G.B.,
Aroma volatile constituents of Brazilian varieties of mango fruit,
J. Food Comp. Anal., 2000, 13, 1, 27-33, https://doi.org/10.1006/jfca.1999.0841
. [all data]
Zenkevich, 1996
Zenkevich, I.G.,
Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Mass Spectral Identification. Mono- and Sesquiterpenes,
Rastitelnye Resursy (Plant resources), 1996, 34, 1-2, 48-58. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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