1H-Cyclopenta[1,3]cyclopropa[1,2]benzene, octahydro-7-methyl-3-methylene-4-(1-methylethyl)-, [3aS-(3aα,3bβ,4β,7α,7aS*)]-
- Formula: C15H24
- Molecular weight: 204.3511
- IUPAC Standard InChI: InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13?,14?,15?/m0/s1
- IUPAC Standard InChIKey: FSRZGYRCMPZNJF-PBWBXLIUSA-N
- CAS Registry Number: 13744-15-5
- 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: 1H-Cyclopenta[1,3]cyclopropa[1,2]benzene, 2,3,3aα,3bα,4,5,6,7-octahydro-4α-isopropyl-7β-methyl-3-methylene-; β-Cubebene; β-Cuvebene; 1H-Cyclopenta[1,3]cyclopropa[1,2]benzene, octahydro-7-methyl-3-methylene-4-(1-methylethyl)-, (3aα,3bα,4α,7β,7aR*)-; 1H-Cyclopenta[1,3]cyclopropa[1,2]benzene, octahydro-7-methyl-3-methylene-4-(1-methylethyl)-, (3aS,3bR,4S,7R,7aR)-; beta cubebene
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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 | Supelcowax-10 | Carbowax 20M | Supelcowax-10 | Supelcowax-10 | Carbowax 20M |
| Column length (m) | 30. | 25. | 30. | 30. | 50. |
| Carrier gas | He | N2 | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.5 | 0.3 | ||
| Phase thickness (μm) | 0.25 | ||||
| Tstart (C) | 75. | 60. | 40. | 40. | 70. |
| Tend (C) | 230. | 200. | 210. | 210. | 210. |
| Heat rate (K/min) | 3. | 5. | 2. | 2. | 2. |
| Initial hold (min) | 2. | 2. | |||
| Final hold (min) | 120. | 120. | |||
| I | 1541. | 1560. | 1539. | 1531. | 1562. |
| Reference | Tzakou and Couladis, 2001 | Mallavarapu, Rao, et al., 1998 | Loayza, Abujder, et al., 1995 | Loayza, Abujder, et al., 1995 | Randriamiharisoa and Gaydou, 1987 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|
| Active phase | BP-20 | Carbowax 20M | Carbowax 20M | Carbowax 20M |
| Column length (m) | 25. | 50. | 50. | 50. |
| Carrier gas | H2 | |||
| Substrate | ||||
| Column diameter (mm) | 0.332 | 0.3 | 0.28 | 0.28 |
| Phase thickness (μm) | 0.15 | |||
| Tstart (C) | 70. | 70. | 80. | 80. |
| Tend (C) | 200. | 210. | 200. | 200. |
| Heat rate (K/min) | 4. | 2. | 2. | 2. |
| Initial hold (min) | 2. | |||
| Final hold (min) | ||||
| I | 1548. | 1514. | 1516. | 1519. |
| Reference | Wyllie, Cook, et al., 1987 | Gaydou, Randriamiharisoa, et al., 1986 | Toda, Yamaguchi, et al., 1982 | Toda, Yamaguchi, et al., 1982 |
| 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.
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]
Loayza, Abujder, et al., 1995
Loayza, I.; Abujder, D.; Aranda, R.; Jakupovic, J.; Collin, G.; Deslauriers, H.; Jean, F.-I.,
Essential oils of Baccharis salicifolia, B. latifolia and B. dracunculifolia,
Phytochemistry, 1995, 38, 2, 381-389, https://doi.org/10.1016/0031-9422(94)00628-7
. [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]
Wyllie, Cook, et al., 1987
Wyllie, S.G.; Cook, D.; Brophy, J.J.; Richter, K.M.,
Volatile flavor components of Annona atemoya (custard apple),
J. Agric. Food Chem., 1987, 35, 5, 768-770, https://doi.org/10.1021/jf00077a029
. [all data]
Gaydou, Randriamiharisoa, et al., 1986
Gaydou, E.M.; Randriamiharisoa, R.; Bianchini, J.-P.,
Composition of the essential oil of ylang-ylang (Canaga odorata Hook Fil. et Thomson forma genuina) from Madagascar,
J. Agric. Food Chem., 1986, 34, 3, 481-487, https://doi.org/10.1021/jf00069a028
. [all data]
Toda, Yamaguchi, et al., 1982
Toda, H.; Yamaguchi, K.; Shibamoto, T.,
Isolation and identification of banana-like aroma from banana shrub (Michellia figo Spreng),
J. Agric. Food Chem., 1982, 30, 1, 81-84, https://doi.org/10.1021/jf00109a017
. [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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