β-Bisabolene
- Formula: C15H24
- Molecular weight: 204.3511
- IUPAC Standard InChI: InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1
- IUPAC Standard InChIKey: XZRVRYFILCSYSP-HNNXBMFYSA-N
- CAS Registry Number: 495-61-4
- 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: Cyclohexene, 1-methyl-4-(5-methyl-1-methylene-4-hexenyl)-, (S)-; 1,5-Heptadiene, 6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-, (S)-(-)-; l-β-Bisabolene; (+,-)-β-Bisabolene; 1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)-1-cyclohexene-, (4S)-; beta-Bisabolene; (-)-β-bisabolene; 1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)-(S)-cyclohexene; (S)-1-Methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohex-1-ene; Cyclohexene, 1-methyl-4-(5-methyl-1-methylene-4-hexen-1-yl)-, (4S)-
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- Other data available:
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Kovats' RI, polar column, temperature ramp
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 | Stabilwax | Supelcowax-10 | DB-Wax | DB-Wax | Supelcowax-10 |
| Column length (m) | 30. | 30. | 30. | 30. | 30. |
| Carrier gas | N2 | He | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.25 | 0.32 |
| Phase thickness (μm) | 1. | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 50. | 40. | 40. | 40. | 75. |
| Tend (C) | 220. | 210. | 220. | 240. | 230. |
| Heat rate (K/min) | 2. | 2. | 3. | 2. | 3. |
| Initial hold (min) | 3. | 2. | 5. | ||
| Final hold (min) | 15. | 33. | 40. | ||
| I | 1748. | 1736. | 1715. | 1704. | 1724. |
| Reference | Hazzit, Baaliouamer, et al., 2006 | Sylvestre, Pichette, et al., 2006 | Lopes, Strobl, et al., 2004 | Nébié, Yaméogo, et al., 2004 | Tzakou and Couladis, 2001 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|
| Active phase | Carbowax 20M | Carbowax | Carbowax 20M | Carbowax 20M |
| Column length (m) | 25. | 30. | 50. | 50. |
| Carrier gas | N2 | Ar | He | |
| Substrate | ||||
| Column diameter (mm) | 0.5 | 0.25 | 0.22 | 0.3 |
| Phase thickness (μm) | 0.25 | |||
| Tstart (C) | 60. | 50. | 80. | 70. |
| Tend (C) | 200. | 220. | 200. | 210. |
| Heat rate (K/min) | 5. | 4. | 2. | 2. |
| Initial hold (min) | ||||
| Final hold (min) | ||||
| I | 1763. | 1726. | 1735. | 1713. |
| Reference | Mallavarapu, Rao, et al., 1998 | Szafranek, Malinski, et al., 1998 | Nishimura, Yamaguchi, et al., 1989 | Randriamiharisoa and Gaydou, 1987 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Kovats' RI, polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Hazzit, Baaliouamer, et al., 2006
Hazzit, M.; Baaliouamer, A.; Faleiro, M.L.; Miguel, M.G.,
Composition of the Essential Oils of Thymus and Origanum Species from Algeria and Their Antioxidant and Antimicrobial Activities,
J. Agric. Food Chem., 2006, 54, 17, 6314-6321, https://doi.org/10.1021/jf0606104
. [all data]
Sylvestre, Pichette, et al., 2006
Sylvestre, M.; Pichette, A.; Longtin, A.; Nagau, F.; Legault, J.,
Essential oil analysis and anticancer activity of leaf essential oil of Croton flavens L. from Guadeloupe,
J. Ethnopharmacol., 2006, 103, 1, 99-102, https://doi.org/10.1016/j.jep.2005.07.011
. [all data]
Lopes, Strobl, et al., 2004
Lopes, D.; Strobl, H.; Kolodziejczyk, P.,
14-Methylpentadecano-15-lactone (Muscolide): a new macrocyclic lactone from the oil of Angelica archangelica L.,
Chemistry and Biodiversity, 2004, 1, 12, 1880-1887, https://doi.org/10.1002/cbdv.200490144
. [all data]
Nébié, Yaméogo, et al., 2004
Nébié, R.H.C.; Yaméogo, R.T.; Bélanger, A.; Sib, F.S.,
Composition chimique des huiles essentielles d'Ageratum conyzoïdes du Burkina Faso,
C.R. Chim., 2004, 7, 10-11, 1019-1022, https://doi.org/10.1016/j.crci.2003.12.027
. [all data]
Tzakou and Couladis, 2001
Tzakou, O.; Couladis, M.,
The essential oil of Micromeria graeca (L.) Bentham et Reichenb. growing in Greece,
Flavour Fragr. J., 2001, 16, 2, 107-109, https://doi.org/10.1002/ffj.955
. [all data]
Mallavarapu, Rao, et al., 1998
Mallavarapu, G.R.; Rao, B.R.R.; Kaul, P.N.; Ramesh, S.; Bhattacharya, A.K.,
Volatile constituents of the essential oils of the seeds and the herb of palmarosa (Cymbopogon martinii (Roxb.) Wats. var. motia Burk.),
Flavour Fragr. J., 1998, 13, 3, 167-169, https://doi.org/10.1002/(SICI)1099-1026(199805/06)13:3<167::AID-FFJ719>3.0.CO;2-B
. [all data]
Szafranek, Malinski, et al., 1998
Szafranek, B.; Malinski, E.; Szafranek, J.,
The sesquiterpene composition of leaf cuticular neutral lipids of ten varieties of polish Solanum tuberosum,
J. Sci. Food Agric., 1998, 76, 4, 588-592, https://doi.org/10.1002/(SICI)1097-0010(199804)76:4<588::AID-JSFA994>3.0.CO;2-M
. [all data]
Nishimura, Yamaguchi, et al., 1989
Nishimura, O.; Yamaguchi, K.; Mihara, S.; Shibamoto, T.,
Volatile Constituents of Guava Fruits (Psidium guajava L.) and Canned Puree,
J. Agric. Food Chem., 1989, 37, 1, 139-142, https://doi.org/10.1021/jf00085a033
. [all data]
Randriamiharisoa and Gaydou, 1987
Randriamiharisoa, R.P.; Gaydou, E.M.,
Composition of Palmarosa (Cymbopogon martinii) essential oil from Madagascar,
J. Agric. Food Chem., 1987, 35, 1, 62-66, https://doi.org/10.1021/jf00073a015
. [all data]
Notes
Go To: Top, Kovats' RI, polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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