(3R,5aS,9aR)-2,2,5a,9-Tetramethyl-3,4,5,5a,6,7-hexahydro-2H-3,9a-methanobenzo[b]oxepine
- Formula: C15H24O
- Molecular weight: 220.3505
- IUPAC Standard InChI: InChI=1S/C15H24O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h6,12H,5,7-10H2,1-4H3
- IUPAC Standard InChIKey: ZLQADKTVJQXDIG-UHFFFAOYSA-N
- CAS Registry Number: 5956-12-7
- 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. - Other names: 2H-3,9a-Methano-1-benzoxepin, 3,4,5,5a,6,7-hexahydro-2,2,5a,9-tetramethyl-, (3R,5aS,9aR)-; 2H-3,9a-Methano-1-benzoxepin, 3,4,5,5a,6,7-hexahydro-2,2,5a,9-tetramethyl-, [3R-(3α,5aα,9aα)]-; 5β,10α-Eudesm-3-ene, 5,11-epoxy-; α-Agarofuran; Dehydrodeoxybaimuxinol; α-Agarofurane; α-agorofuran
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- Other data available:
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Kovats' 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 |
|---|---|---|
| Active phase | DB-5MS | HP-5 |
| Column length (m) | 30. | 30. |
| Carrier gas | He | He |
| Substrate | ||
| Column diameter (mm) | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 |
| Program | 60C(5min) => 2C/min => 140C= 5C/min => 250C(5min) | not specified |
| I | 1552. | 1545. |
| Reference | Tuberoso, Kowalczyk, et al., 2005 | Shellie and Marriott, 2003 |
| Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Kovats' 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.
Tuberoso, Kowalczyk, et al., 2005
Tuberoso, C.I.G.; Kowalczyk, A.; Coroneo, V.; Russo, M.T.; Dessì, S.; Cabras, P.,
Chemical Composition and Antioxidant, Antimicrobial, and Antifungal Activities of the Essential Oil of Achillea ligustica All.,
J. Agric. Food Chem., 2005, 53, 26, 10148-10153, https://doi.org/10.1021/jf0518913
. [all data]
Shellie and Marriott, 2003
Shellie, R.A.; Marriott, P.J.,
Comprehensive two-dimensional gas chromatography-mass spectrometry analysis of Pelargonium graveolens essential oil using rapid scanning quadrupole mass spectrometry,
Analyst, 2003, 128, 7, 879-883, https://doi.org/10.1039/b304371a
. [all data]
Notes
Go To: Top, Kovats' RI, non-polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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