1H-3a,7-Methanoazulene, 2,3,6,7,8,8a-hexahydro-1,4,9,9-tetramethyl-, (1α,3aα,7α,8aβ)-
- Formula: C15H24
- Molecular weight: 204.3511
- IUPAC Standard InChI: InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h5,10,12-13H,6-9H2,1-4H3
- IUPAC Standard InChIKey: KVQOADNSNSUAJT-UHFFFAOYSA-N
- CAS Registry Number: 560-32-7
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: 1H-3a,7-Methanoazulene, 2,3,6,7,8,8aα-hexahydro-1β,4,9,9-tetramethyl-; (1R,3aS,7S,8aR)-1,4,9,9-Tetramethyl-2,3,6,7,8,8a-hexahydro-1H-3a,7-methanoazulene; α-Patchoulene; 1H-3a,7-Methanoazulene, 2,3,6,7,8,8a-hexahydro-1,4,9,9-tetramethyl-, (1R,3aS,7S,8aR)-rel-; 1α,3aα,7α,8aβ-1H-3a,7-Methanoazulene, 2,3,6,7,8,8a-hexahydro-1,4,9,9-tetramethyl
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Mass spectrum (electron ionization)
Go To: Top, Gas Chromatography, 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
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| NIST MS number | 22532 |
Gas Chromatography
Go To: Top, Mass spectrum (electron ionization), 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
Kovats' RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BP-1 | 1456. | Srivastava, Srivastava, et al., 2006 | 30. m/0.32 mm/0.25 μm, N2, 5. K/min, 220. C @ 3. min; Tstart: 60. C |
| Capillary | BP-1 | 1456. | Raina, Srivastava, et al., 2002 | 25. m/0.55 mm/0.25 μm, N2, 5. K/min, 220. C @ 15. min; Tstart: 60. C |
| Capillary | DB-1 | 1444. | Palá-Paúl, Velasco-Negueruela, et al., 2001 | 50. m/0.25 mm/0.25 μm, N2, 4. K/min; Tstart: 80. C; Tend: 225. C |
| Capillary | DB-5 | 1464. | de Feo, Porta, et al., 1998 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 250. C @ 20. min |
| Capillary | OV-1 | 1445. | Afsharypuor, Asgary, et al., 1996 | 30. m/0.31 mm/3. μm, He, 10. K/min; Tstart: 70. C; Tend: 280. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 1462. | Dehghan, Solaimanian, et al., 2007 | 25. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min; Tend: 240. C |
| Capillary | HP-5MS | 1457. | Saroglou, Marin, et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 4. K/min; Tend: 280. C |
| Capillary | DB-5 | 1457. | Yu, Liao, et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 3. K/min, 250. C @ 10. min; Tstart: 50. C |
| Capillary | HP-5MS | 1456. | Vujisic L., Vuckovic I., et al., 2006 | 30. m/0.25 mm/0.25 μm, H2, 4.3 K/min; Tstart: 50. C; Tend: 285. C |
| Capillary | DB-1 | 1464. | de Feo, Urrunaga Soria, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 20. min |
| Capillary | DB-5 | 1450. | Reis, Pansarim, et al., 2004 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 50. C; Tend: 290. C |
| Capillary | HP-5 | 1456. | Bougatsos, Meyer, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 280. C |
| Capillary | HP-5 | 1450. | Kovacevic, Pavlovic, et al., 2002 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 280. C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 MS | 1445. | Sardashti, Valizadeh, et al., 2013 | 60. m/0.25 mm/0.25 μm, Helium, 40. C @ 1. min, 3. K/min, 250. C @ 20. min |
| Capillary | DB-1 | 1461. | Xu, Tang, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 2. min, 4. K/min, 220. C @ 2. min |
| Capillary | Col-Elite 5MS | 1486. | Gudaityte and Venskutonis R.P., 2007 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 30. C; Tend: 246. C |
| Capillary | HP-5 | 1462. | Figuérédo, Cabassu, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 5. K/min, 300. C @ 5. min |
| Capillary | DB-5 | 1460. | Mirza, Navaei, et al., 2006 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 5. min, 3. K/min; Tend: 250. C |
| Capillary | HP-5 | 1452. | Duarte, Figueira, et al., 2005 | 25. m/0.2 mm/0.33 μm, He, 3. K/min, 240. C @ 7. min; Tstart: 60. C |
| Capillary | DB-1 | 1443. | Pala-Paul, Perez-Alonso, et al., 2005 | 50. m/0.25 mm/0.25 μm, N2, 4. K/min; Tstart: 95. C; Tend: 240. C |
| Capillary | BP-1 | 1486. | Das, Ram, et al., 2002 | 25. m/0.50 mm/0.25 μm, N2, 5. K/min, 220. C @ 10. min; Tstart: 60. C |
| Capillary | HP-5 | 1457. | Gallori, Flamini, et al., 2001 | 30. m/0.25 mm/0.25 μm, N2, 60. C @ 10. min, 5. K/min; Tend: 220. C |
| Capillary | HP-5 | 1463. | Novak, Novak, et al., 2000 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 3. K/min; Tend: 240. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 1464. | Xu, Tang, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | PEG-20M Innowax | 1640. | Wang, Tian, et al., 2013 | 30. m/0.25 mm/0.25 μm, Nitrogen; Program: 50 0C (7 min) 20 0C/min -> 130 0C (1 min) 1 0C/min -> 150 0C 8 0C/min -> 190 0C (5 min) |
| Capillary | Innowax FSC | 1658. | Bardakci, Demirci, et al., 2012 | 60. m/0.25 mm/0.25 μm, Helium; Program: 60 0C (10 min) 4 0C/min -> 220 0C 1 0C/min -> 240 0C |
References
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Srivastava, Srivastava, et al., 2006
Srivastava, A.K.; Srivastava, S.K.; Syamsundar, K.V.,
Volatile composition of Curcuma angustifolia Roxb. rhizome from central and southern India,
Flavour Fragr. J., 2006, 21, 3, 423-426, https://doi.org/10.1002/ffj.1680
. [all data]
Raina, Srivastava, et al., 2002
Raina, V.K.; Srivastava, S.K.; Jain, N.; Ahmad, A.; Syamasundar, K.V.; Aggarwal, K.K.,
Essential oil composition of Curcuma longa L. cv. Roma from the plains of northern India,
Flavour Fragr. J., 2002, 17, 2, 99-102, https://doi.org/10.1002/ffj.1053
. [all data]
Palá-Paúl, Velasco-Negueruela, et al., 2001
Palá-Paúl, J.; Velasco-Negueruela, A.; Pérez-Alonso, M.J.; Sanz, J.,
Analysis of the volatile components of Argyranthemum adauctum (Link.) Humphries by gas chromatography-mass spectrometry,
J. Chromatogr. A, 2001, 923, 1-2, 295-298, https://doi.org/10.1016/S0021-9673(01)01003-2
. [all data]
de Feo, Porta, et al., 1998
de Feo, V.; Porta, G.D.; Urrunaga Soria, E.; Urrunaga Soria, R.; Senatore, F.,
Composition of the essential oil of Tagetes filifolia Lag.,
Flavour Fragr. J., 1998, 13, 3, 145-147, https://doi.org/10.1002/(SICI)1099-1026(199805/06)13:3<145::AID-FFJ707>3.0.CO;2-Q
. [all data]
Afsharypuor, Asgary, et al., 1996
Afsharypuor, S.; Asgary, S.; Lockwood, G.B.,
Volatile constituents of Achillea millefolium L. ssp. millefolium from Iran,
Flavour Fragr. J., 1996, 11, 5, 265-267, https://doi.org/10.1002/(SICI)1099-1026(199609)11:5<265::AID-FFJ592>3.0.CO;2-F
. [all data]
Dehghan, Solaimanian, et al., 2007
Dehghan, G.; Solaimanian, R.; Shahverdi, A.R.; Amin, G.; Abdollahi, M.; Shafiee, A.,
Chemical composition and antimicrobial activity of essential oil of Ferula szovitsiana D.C.,
Flavour Fragr. J., 2007, 22, 3, 224-227, https://doi.org/10.1002/ffj.1789
. [all data]
Saroglou, Marin, et al., 2007
Saroglou, V.; Marin, P.D.; Rancic, A.; Veljic, M.; Skaltsa, H.,
Composition and antimicrobial activity of the essential oil of six Hypericum species from Serbia,
Biochem. Syst. Ecol., 2007, 35, 3, 146-152, https://doi.org/10.1016/j.bse.2006.09.009
. [all data]
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]
Vujisic L., Vuckovic I., et al., 2006
Vujisic L.; Vuckovic I.; Tesevic V.; Dokovic D.; Ristic M.S.; Janackovic P.; Milosavljevic S.,
Comparative examination of the essential oils of Anthemis ruthenica and A-arvensis wild-growing in Serbia,
Flavour Fragr. J., 2006, 21, 3, 458-461, https://doi.org/10.1002/ffj.1681
. [all data]
de Feo, Urrunaga Soria, et al., 2005
de Feo, V.; Urrunaga Soria, E.; Urrunaga Soria, R.; Pizza, C.,
Composition and in vitro toxicity of the essential oil of Tagetes terniflora HBK. (Asteraceae),
Flavour Fragr. J., 2005, 20, 1, 89-92, https://doi.org/10.1002/ffj.1379
. [all data]
Reis, Pansarim, et al., 2004
Reis, M.G.; Pansarim, E.R.; da Silva, U.F.; Estanislau do Amaral, M.C.; Marsaioli, A.J.,
Pollinator attraction devices (floral fragrances) of some Brazilian orchids,
Arkivoc, 2004, 6, 89-97. [all data]
Bougatsos, Meyer, et al., 2003
Bougatsos, C.; Meyer, J.J.M.; Magiatis, P.; Vagias, C.; Chinou, I.B.,
Composition and antimicrobial activity of the essential oils of Helichrysum kraussii Sch. Bip. and H. rugulosum Less. from south Africa,
Flavour Fragr. J., 2003, 18, 1, 48-51, https://doi.org/10.1002/ffj.1152
. [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]
Sardashti, Valizadeh, et al., 2013
Sardashti, A.R.; Valizadeh, J.; Adhami, Y.,
Variations in the essential oil composition of Peroskia abrotonolides of different growth stage in Baluchestan,
Middle-East J. Sci. Res., 2013, 13, 6, 781-784. [all data]
Xu, Tang, et al., 2010
Xu, X.; Tang, Z.; Liang, Y.,
Comparative analysis of plant essential oils by GC-MS coupled with integrated chemometric resolution methods,
Anal. Methods, 2010, 2, 4, 359-367, https://doi.org/10.1039/b9ay00213h
. [all data]
Gudaityte and Venskutonis R.P., 2007
Gudaityte, O.; Venskutonis R.P.,
Chemotypes of Achillea millefolium transferred from 14 different locations in Lithuania to the controlled environment,
Biochem. Syst. Ecol., 2007, 35, 9, 582-592, https://doi.org/10.1016/j.bse.2007.03.016
. [all data]
Figuérédo, Cabassu, et al., 2006
Figuérédo, G.; Cabassu, P.; Chalchat, J.-C.; Pasquier, B.,
Studies of Mediterranean oregano populations. VIII. Chemical composition of essential oils of oreganos of various origins,
Flavour Fragr. J., 2006, 21, 1, 134-139, https://doi.org/10.1002/ffj.1543
. [all data]
Mirza, Navaei, et al., 2006
Mirza, M.; Navaei, M.N.; Dini, M.,
Volatile constituents of essential oils isolated from flowers and leaves of Eupatorium cannabinum L. from Iran,
Iranian J. Pharmaceutical Res., 2006, 2, 149-152. [all data]
Duarte, Figueira, et al., 2005
Duarte, M.C.T.; Figueira, G.M.; Sartoratto, A.; Rehder, V.L.G.; Delarmelina, C.,
Anti-Candida activity of Brazilian medicinal plants,
J. Ethnopharmacol., 2005, 97, 2, 305-311, https://doi.org/10.1016/j.jep.2004.11.016
. [all data]
Pala-Paul, Perez-Alonso, et al., 2005
Pala-Paul, J.; Perez-Alonso, M.J.; Velasco-Negueruela, A.; Vadare, J.; Villa, A.M.; Sanz, J.; Brophy, J.J.,
Essential oil composition of the different parts of Eryngium bourgatii Gouan from Spain,
J. Chromatogr. A, 2005, 1074, 1-2, 235-239, https://doi.org/10.1016/j.chroma.2005.03.036
. [all data]
Das, Ram, et al., 2002
Das, M.; Ram, G.; Singh, A.; Mallavarapu, G.R.; Ramesh, S.; Ram, M.; Kumar, S.,
Volatile constituents of different plant parts of Chamomilla recutita L. Rausch grown in the Indo-Gangetic plains,
Flavour Fragr. J., 2002, 17, 1, 9-12, https://doi.org/10.1002/ffj.1035
. [all data]
Gallori, Flamini, et al., 2001
Gallori, S.; Flamini, G.; Bilia, A.R.; Morelli, I.; Landini, A.; Vincieri, F.F.,
Chemical composition of some traditional herbal drug preparations: essential oil and aromatic water of costmary (Balsamita suaveolens Pers.),
J. Agric. Food Chem., 2001, 49, 12, 5907-5910, https://doi.org/10.1021/jf0107656
. [all data]
Novak, Novak, et al., 2000
Novak, J.; Novak, S.; Bitsch, C.; Franz, C.M.,
Essential oil composition of underground parts of Valeriana celtica ssp. from Austria and Italy,
Flavour Fragr. J., 2000, 15, 1, 40-42, https://doi.org/10.1002/(SICI)1099-1026(200001/02)15:1<40::AID-FFJ863>3.0.CO;2-B
. [all data]
Wang, Tian, et al., 2013
Wang, G.-J.; Tian, L.; Fan, Y.-M.; Qi, M.-L.,
Headspace single drop microextraction gas chromatography mass spectrometry for the analysis of volatile compounds from herba Asari,
J. Anal. Methods in Chemistry, 2013, 1-6. [all data]
Bardakci, Demirci, et al., 2012
Bardakci, H.; Demirci, B.; Yesilada, E.; Kirmizibekmez, H.; Naser, K.H.C.,
Chemical composition of the essential oil of the subterranean parts of Valeriana alliariifolia,
Rec. Nat. Prod., 2012, 6, 1, 89-92. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
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