(3S,3aR,6R,8aS)-7,7-Dimethyl-8-methyleneoctahydro-1H-3a,6-methanoazulene-3-carboxylic acid
- Formula: C15H22O2
- Molecular weight: 234.3340
- IUPAC Standard InChI: InChI=1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10-12H,1,4-8H2,2-3H3,(H,16,17)
- IUPAC Standard InChIKey: IJGMVUXEZUEDJR-UHFFFAOYSA-N
- CAS Registry Number: 16203-25-1
- Chemical structure:
This structure is also available as a 2d Mol file - Stereoisomers:
- Other names: 1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, (3S,3aR,6R,8aS)-; 1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, [3S-(3α,3aα,6α,8aα)]-; 1H-3aα,6-Methanoazulene-3-carboxylic acid, 2,3β,4,5,6β,7,8,8aα-octahydro-7,7-dimethyl-8-methylene-; Khusenic acid; Vetivenic acid; Zizanoic acid; (+)-Zizanoic acid; [3S-(3α,3aα,6α,8aα)]-octahydro-7,7-dimethyl-8-methylene-1H-3a,6-methanoazulene-3-carboxylic acid
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- Other data available:
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Normal alkane RI, non-polar column, custom temperature program
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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 |
|---|---|---|---|---|
| Active phase | SLB-5 MS | SLB-5 MS | DB-5 MS | DB-5 |
| Column length (m) | 30. | 30. | 30. | 30. |
| Carrier gas | Helium | Helium | Helium | He |
| Substrate | ||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | |
| Program | not specified | not specified | 50 0C (1.5 min) 4 0C/min -> 200 0C 10 0C/min -> 300 0C (10 min) | 40C (5min) => 2C/min => 250C(15min) => 5C/min => 270C (10min) |
| I | 1812. | 1823. | 1803. | 1860. |
| Reference | Mondello, 2012 | Mondello, 2012 | Lima, Quintans-Junior, et al., 2011 | Massardo, Senatore, et al., 2006 |
| Comment | MSDC-RI | 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.
Mondello, 2012
Mondello, L.,
HS-SPME-GCxGC-MS analysis of Yerba Mate (Ilex paraguariensis)
in Shimadzu GC-GC application compendium of comprehensive 2D GC, Vol. 1-5, Shimadzu Corp., 2012, 1-29. [all data]
Lima, Quintans-Junior, et al., 2011
Lima, G.M.; Quintans-Junior, L.J.; Thomazzi, S.M.; Almeida, E.M.S.A.; Melo, M.S.; Serafini, M.R.; Cavalcanti, S.C.H.; Gelain, D.P.; Santos, J.P.A.; Blank, A.F.; Alves, P.B.; Neta, P.M.O.; Lima, J.T.; Rocha, R.F.; Moreira, J.C.F.; Araujo, A.A.S.,
Phytochemical screening, antinociceptive and anti-inflammatory activities of Chrysopogon zizanioides essential oil,
Braz. J. Pharmacognosy, 2011, 1-8. [all data]
Massardo, Senatore, et al., 2006
Massardo, D.R.; Senatore, F.; Alifano, P.; del Giudice, L.; Pontieri, P.,
Vetiver oil production correlates with early root growth,
Biochem. Syst. Ecol., 2006, 34, 5, 376-382, https://doi.org/10.1016/j.bse.2005.10.016
. [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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