β-Bisabolene
- Formula: C15H24
- Molecular weight: 204.3511
- 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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Van Den Dool and Kratz 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 | HP-5MS | DB-5 | BP-5 | DB-5 | BPX-5 |
Column length (m) | 30. | 30. | 25. | 30. | 30. |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.22 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Program | 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min) | 40C(2min) => 4C/min => 220C => 20C/min => 280C | 30C(1min) => 50C/min => 105C => 1.5C/min => 150C => 30C/min => 280C (10min) | 40C(5min) => 2C/min => 250C(15min) => 10C/min => 270C | 35C(5min) => 3C/min => 210C => 40C/min => 240C (4min) |
I | 1514.4 | 1509. | 1507. | 1507. | 1520. |
Reference | Andriamaharavo, 2014 | Andrade, Sampaio, et al., 2007 | Sant'Anna, Fontes, et al., 2007 | Basile, Senatore, et al., 2006 | Cardeal, da Silva, et al., 2006 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | DB-1 | 5 % Phenyl methyl siloxane | SE-52 | CP Sil 8 CB |
Column length (m) | 30. | 30. | 30. | 25. | 50. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.15 | 0.25 | |
Program | 40C(3min) => 3C/min => 180C => 10C/min => 260C(2min) | 35C => 2C/min => 200C => 5C/min => 240C | 45C => 1C/min => 100C => 5C/min => 250C (10min) | 60C(8min) => 3C/min => 180C => 20C/min => 230C | 60C (2min) => 5C/min => 160C (1min) => 10C/min => 250C (2min) |
I | 1505. | 1486. | 1513. | 1506. | 1509. |
Reference | Moon, Cliff, et al., 2006 | Suliman F.E.O., Fatope M.O., et al., 2006 | Sacchetti, Maietti, et al., 2005 | Lorenzo, Loayza, et al., 2003 | Mockute and Judzentiene, 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|
Active phase | DB-5 | DB-5 | BPX-5 | SE-52 |
Column length (m) | 30. | 30. | 50. | 60. |
Carrier gas | H2 | H2 | He | He |
Substrate | ||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.5 | 0.40 |
Program | 40C(5min) => 2C/min => 220C => 5C/min => 250C(15min) | 40C(5min) => 2C/min => 220C => 5C/min => 250C(15min) | 0C (5min) => 40C/min => 40C (2min) => 10C/min => 280C | 45 C (6 min) 3 C/min -> 111 0C 2 C/min -> 160 C 3 C/min -> 300 C (15 min) |
I | 1482. | 1482. | 1536. | 1515. |
Reference | Boulanger, Chassagne, et al., 1999 | Boulanger, Chassagne, et al., 1999 | Elmore, Erbahadir, et al., 1997 | Mondello, Dugo, et al., 1995 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz 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.
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]
Andrade, Sampaio, et al., 2007
Andrade, M.S.; Sampaio, T.S.; Nogueira, P.C.L.; Ribeiro, A.S.; Bittrich, V.; Amaral, M.C.E.,
Volatile compounds of the leaves, flowers and fruits of Kielmeyera rugosa Choisy (Clusiaceae),
Flavour Fragr. J., 2007, 22, 1, 49-52, https://doi.org/10.1002/ffj.1751
. [all data]
Sant'Anna, Fontes, et al., 2007
Sant'Anna, B.M.P.; Fontes, S.P.; Pinto, A.C.; Rezende, C.M.,
Characterization of woody odorant contributors in copaiba oil (Copaifera multijuga Hayne),
J. Braz. Chem. Soc., 2007, 18, 5, 984-989, https://doi.org/10.1590/S0103-50532007000500016
. [all data]
Basile, Senatore, et al., 2006
Basile, A.; Senatore, F.; Gargano, R.; Sorbo, S.; Del Pezzo, M.; Lavitola, A.; Ritieni, A.; Bruno, M.; Spatuzzi, D.; Rigano, D.; Vuotto, M.L.,
Antibacterial and antioxidant activities in Sideritis italica (Miller) Greuter et Burdet essential oils,
J. Ethnopharmacol., 2006, 107, 2, 240-248, https://doi.org/10.1016/j.jep.2006.03.019
. [all data]
Cardeal, da Silva, et al., 2006
Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J.,
Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles,
Rapid Commun. Mass Spectrom., 2006, 20, 19, 2823-2836, https://doi.org/10.1002/rcm.2665
. [all data]
Moon, Cliff, et al., 2006
Moon, S.-Y.; Cliff, M.A.; Li-Chan, E.C.Y.,
Odour-active components of simulated beef flavour analysed by solid phase microextraction and gas chromatography-mass spectrometry and -olfactometry,
Food Res. Int., 2006, 39, 3, 294-308, https://doi.org/10.1016/j.foodres.2005.08.002
. [all data]
Suliman F.E.O., Fatope M.O., et al., 2006
Suliman F.E.O.; Fatope M.O.; Al-Saidi S.H.; Al-Kindy S.M.Z.; Marwah R.G.,
Composition and antimicrobial activity of the essential oil of Pluchea arabica from Oman,
Flavour Fragr. J., 2006, 21, 3, 469-471, https://doi.org/10.1002/ffj.1616
. [all data]
Sacchetti, Maietti, et al., 2005
Sacchetti, G.; Maietti, S.; Muzzoli, M.; Scaglianti, M.; Manfredini, S.; Radice, M.; Bruni, R.,
Comparative evaluation of 11 essential oils of different origin as functional antioxidants, antiradicals and antimicrobials in foods,
Food Chem., 2005, 91, 4, 621-632, https://doi.org/10.1016/j.foodchem.2004.06.031
. [all data]
Lorenzo, Loayza, et al., 2003
Lorenzo, D.; Loayza, I.; Dellacassa, E.,
Composition of the essential oils from leaves of two Hedyosmum spp. from Bolivia,
Flavour Fragr. J., 2003, 18, 1, 32-35, https://doi.org/10.1002/ffj.1146
. [all data]
Mockute and Judzentiene, 2003
Mockute, D.; Judzentiene, A.,
Variability of the essential oils composition of Achillea millefolium ssp. millefolium growing wild in Lithuania,
Biochem. Syst. Ecol., 2003, 31, 9, 1033-1045, https://doi.org/10.1016/S0305-1978(03)00066-8
. [all data]
Boulanger, Chassagne, et al., 1999
Boulanger, R.; Chassagne, D.; Crouzet, J.,
Free and bound flavour components of amazonian fruits. 1: Bacuri,
Flavour Fragr. J., 1999, 14, 5, 303-311, https://doi.org/10.1002/(SICI)1099-1026(199909/10)14:5<303::AID-FFJ834>3.0.CO;2-C
. [all data]
Elmore, Erbahadir, et al., 1997
Elmore, J.S.; Erbahadir, M.A.; Mottram, D.S.,
Comparison of dynamic headspace concentration on Tenax with solid phase microextraction for the analysis of aroma volatiles,
J. Agric. Food Chem., 1997, 45, 7, 2638-2641, https://doi.org/10.1021/jf960835m
. [all data]
Mondello, Dugo, et al., 1995
Mondello, L.; Dugo, P.; Basile, A.; Dugo, G.,
Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures,
J. Microcolumn Sep., 1995, 7, 6, 581-591, https://doi.org/10.1002/mcs.1220070605
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, non-polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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