4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-, [1S-(1α,4α,7α)]-
- Formula: C15H24
- Molecular weight: 204.3511
- IUPAC Standard InChIKey: CSKINCSXMLCMAR-UEKVPHQBSA-N
- CAS Registry Number: 514-51-2
- 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: β-Patchoulene; (1S,4S,7R)-1,4,9,9-Tetramethyl-1,2,3,4,5,6,7,8-octahydro-4,7-methanoazulene; 4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-; 1α,4α,7α-4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl; [1S-(1α,4α,7α)]-1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-4,7-methanoazulene
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Van Den Dool and Kratz RI, non-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 | DB-5 | DB-5 | HP-5MS | RTX-5 | HP-5 |
Column length (m) | 30. | 50. | 30. | 30. | 30. |
Carrier gas | He | N2 | He | He | N2 |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.2 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.32 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 50. | 60. | 60. | 45. | 60. |
Tend (C) | 250. | 220. | 280. | 250. | 220. |
Heat rate (K/min) | 3. | 5. | 4. | 3. | 5. |
Initial hold (min) | 3. | 5. | 6. | 10. | |
Final hold (min) | 10. | 5. | |||
I | 1380. | 1380. | 1388. | 1380. | 1382. |
Reference | Yu, Liao, et al., 2007 | Masoudi, Esmaeili, et al., 2006 | Karioti, Hadjipavlou-Litina, et al., 2004 | Shellie, Marriott, et al., 2003 | Flamini, Cioni, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|
Active phase | HP-5 | HP-5 | DB-5 | DB-5 |
Column length (m) | 30. | 30. | 30. | 30. |
Carrier gas | He | He | H2 | H2 |
Substrate | ||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 1. | 1. |
Tstart (C) | 60. | 60. | 40. | 40. |
Tend (C) | 280. | 260. | 210. | 210. |
Heat rate (K/min) | 3. | 3. | 3. | 3. |
Initial hold (min) | ||||
Final hold (min) | 10. | |||
I | 1375. | 1377. | 1406. | 1409. |
Reference | Kovacevic, Pavlovic, et al., 2002 | Couladis, Baziou, et al., 2001 | Moio, Piombino, et al., 2000 | Moio, Piombino, et al., 2000 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, non-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.
Yu, Liao, et al., 2007
Yu, J.Q.; Liao, Z.X.; Cai, X.Q.; Lei, J.C.; Zou, G.L.,
Composition, antimicrobial activity and cytotoxicity of essential oils from Aristolochia mollissima,
Environmental Toxicology and Pharmacology, 2007, 23, 2, 162-167, https://doi.org/10.1016/j.etap.2006.08.004
. [all data]
Masoudi, Esmaeili, et al., 2006
Masoudi, S.; Esmaeili, A.; Khalilzadeh, M.A.; Rustaiyan, A.; Moazami, N.; Akhgar, M.R.; Varavipoor, M.,
Volatile constituents of Dorema aucheri Boiss., Seseli libanotis (L.) W. D. Koch var. armeniacum bordz. and Conium maculatum L. three Umbelliferae herbs growing wild in Iran,
Flavour Fragr. J., 2006, 21, 5, 801-804, https://doi.org/10.1002/ffj.1722
. [all data]
Karioti, Hadjipavlou-Litina, et al., 2004
Karioti, A.; Hadjipavlou-Litina, D.; Mensah, M.L.K.; Fleischer, T.C.; Skaltsa, H.,
Composition and antioxidant activity of the essential oils of Xylopia aethiopica (Dun) A. Rich. (Annonaceae) leaves, stem bark, root bark, and fresh and dried fruits, growing in Ghana,
J. Agric. Food Chem., 2004, 52, 26, 8094-8098, https://doi.org/10.1021/jf040150j
. [all data]
Shellie, Marriott, et al., 2003
Shellie, R.; Marriott, P.; Zappia, G.; Mondello, L.; Dugo, G.,
Interactive use of linear retention indices on polar and apolar columns with an MS-Library for reliable characterization of Australian tea tree and other Melaleuca sp. oils,
J. Essent. Oil Res., 2003, 15, 5, 305-312, https://doi.org/10.1080/10412905.2003.9698597
. [all data]
Flamini, Cioni, et al., 2002
Flamini, G.; Cioni, P.L.; Morelli, I.,
Differences in the fragrances of pollen and different floral parts of male and female flowers of Laurus nobilis,
J. Agric. Food Chem., 2002, 50, 16, 4647-4652, https://doi.org/10.1021/jf020269x
. [all data]
Kovacevic, Pavlovic, et al., 2002
Kovacevic, N.; Pavlovic, M.; Menkovic, N.; Tzakou, O.; Couladis, M.,
Composition of the essential oil from roots and rhizomes of Valeriana pancicii Halácsy Bald,
Flavour Fragr. J., 2002, 17, 5, 355-357, https://doi.org/10.1002/ffj.1100
. [all data]
Couladis, Baziou, et al., 2001
Couladis, M.; Baziou, P.; Petrakis, P.V.; Harvala, C.,
Essential oil composition of Hypericum perfoliatum L. growing in different locations in Greece,
Flavour Fragr. J., 2001, 16, 3, 204-206, https://doi.org/10.1002/ffj.979
. [all data]
Moio, Piombino, et al., 2000
Moio, L.; Piombino, P.; Addeo, F.,
Odour-impact compounds of Gorgonzola cheese,
J. Dairy Res., 2000, 67, 2, 273-285, https://doi.org/10.1017/S0022029900004106
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, non-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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