Bicyclo[3.1.1]heptan-3-one, 2,6,6-trimethyl-, (1α,2β,5α)-
- Formula: C10H16O
- Molecular weight: 152.2334
- IUPAC Standard InChIKey: MQPHVIPKLRXGDJ-UHFFFAOYSA-N
- CAS Registry Number: 15358-88-0
- 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. - Species with the same structure:
- Stereoisomers:
- Other names: 3-Pinanone, cis; Isocamphopinone; Isopinocamphon; Isopinocamphone; 2,6,6-Trimethylbicyclo[3.1.1]heptan-3-one, (1α,2β,5α)-; Pinocamphone, cis-; (1S,2S,5R)-2,6,6-Trimethylbicyclo[3.1.1]heptan-3-one-rel-; cis-Pinocamphone; cis-pinocamphone (isopinocamphone); (1α,2β,5α)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
- Information on this page:
- Other data available:
- Options:
Normal alkane 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 | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Polydimethyl siloxane with 5 % Ph groups | HP-5 | SLB-5 MS | SLB-5 MS | DB-5 MS |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | Helium | Helium | Helium | Helium | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Program | 50 0C 4 0C/min -> 200 0C (5 min) 20 0C/min -> 280 0C | not specified | 50 0C 3 0C/min -> 250 0C (1 min) 10 0C/min -> 300 0C (5 min) | not specified | 60 0C 3 0C/min -> 210 0C 5 0C/min -> 250 0C |
I | 1179. | 1173. | 1176. | 1172. | 1173. |
Reference | da Silva, de Souza, et al., 2012 | Riahi, Pourbasheer, et al., 2009 | Costa, De Fina, et al., 2008 | Costa, De Fina, et al., 2008 | Haznagy-Radnai, Szigle, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | BPX-5 | SE-52 | BPX-5 | BPX-5 | HP-5MS |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.15 | 0.25 | 0.25 | 0.25 |
Program | 50C => 3C/min => 150C(10min) => 10C/min => 250C | 45C => 1C/min => 100C => 5C/min => 250C (10min) | 60C(0.2min) => 3K/min => 186C => 10C/min => 240C (5min) | 50C => 3C/min => 150C(10min) => 10C/min => 250C | 50C(3min) => 3C/min => 150C(10min) => 10C/min => 250C |
I | 1171. | 1175. | 1173. | 1171. | 1175. |
Reference | Ozer H., Sokmen M., et al., 2007 | Tognolini, Barocelli, et al., 2006 | Judzentiene and Mockute, 2005 | Özer, Sahín, et al., 2005 | Sahin, Gulluce, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | SE-30 | CP Sil 8 CB | CP Sil 8 CB | DB-5 |
Column length (m) | 30. | 50. | 50. | 30. | |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Program | 50C (3min) => 3C/min => 150C (10min) => 10C/min => 250C | not specified | 70C(5min) => 3C/min => 100C (1min) => 25C/min => 250C (10min) | 60C(1min) => 5C/min => 160C => 10C/min => 250C(5min) | 60C => 3C/min => 210C => 5C/min => 250C(2min) |
I | 1175. | 1160. | 1173. | 1173. | 1174.5 |
Reference | Tepe, Donmez, et al., 2004 | Vinogradov, 2004 | Mockute and Judzentiene, 2003 | Mockute, Nivinskiene, et al., 2003 | Veres, Varga, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Packed |
---|---|---|---|---|
Active phase | CP Sil 5 CB | CP Sil 5 CB | Polydimethyl siloxanes | OV-101 |
Column length (m) | 25. | 30. | 2.5 | |
Carrier gas | He | N2 | N2 | |
Substrate | Chromosorb G 60-80mesh DMCS | |||
Column diameter (mm) | 0.25 | |||
Phase thickness (μm) | 0.39 | |||
Program | not specified | not specified | not specified | not specified |
I | 1152. | 1155. | 1160. | 1157. |
Reference | Weyerstahl, Marschall, et al., 1998 | Weyerstahl, Marschall, et al., 1997 | Zenkevich, 1997 | Swigar and Silverstein, 1981 |
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.
da Silva, de Souza, et al., 2012
da Silva, A.C.; de Souza, P.E.; Machado, J. daC.; da Silva, B.M.; Pinto, J.E.B.P.,
Effectiveness of essential oils in the treatment of Colletotrichum truncatum-infected soybean seeds,
Tropical Plant Patology, 2012, 37, 5, 305-313, https://doi.org/10.1590/S1982-56762012000500001
. [all data]
Riahi, Pourbasheer, et al., 2009
Riahi, S.; Pourbasheer, E.; Ganjali, M.R.; Norouzi, P.,
Investigation of different linear and non-linear chemometric methods for modeling of retention index of essential oil components: Concerns to support vector mashine,
J. Hazard. Mat., 2009, 166, 2-3, 853-859, https://doi.org/10.1016/j.jhazmat.2008.11.097
. [all data]
Costa, De Fina, et al., 2008
Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L.,
An investigation on the volatile composition of some Artemisia species from Iran,
Flavour Fragr. J., 2008, 24, 2, 75-82, https://doi.org/10.1002/ffj.1919
. [all data]
Haznagy-Radnai, Szigle, et al., 2007
Haznagy-Radnai, E.; Szigle, Sz.; Mathe, I.,
Analysis of the essential oil of Downy wounderwort (Stachys Germanica L.),
Acta Fac. Pharm. Univer. Comenianae, 2007, 54, 78-83. [all data]
Ozer H., Sokmen M., et al., 2007
Ozer H.; Sokmen M.; Gulluce M.; Adiguzel A.; Sahin F.; Sokmen A.; Kilic H.; Baris O.,
Chemical Composition and Antimicrobial and Antioxidant Activities of the Essential Oil and Methanol Extract of Hippomarathrum microcarpum (Bieb.) from Turkey,
J. Agric. Food Chem., 2007, 55, 3, 937-942, https://doi.org/10.1021/jf0624244
. [all data]
Tognolini, Barocelli, et al., 2006
Tognolini, M.; Barocelli, E.; Ballabeni, V.; Bruni, R.; Bianchi, A.; Chiavarini, M.; Impicciatore, M.,
Comparative screening of plant essential oils: Phenylpropanoid moiety as basic core for antiplatelet activity,
Life Sciences, 2006, 78, 13, 1419-1432, https://doi.org/10.1016/j.lfs.2005.07.020
. [all data]
Judzentiene and Mockute, 2005
Judzentiene, A.; Mockute, D.,
The inflorescence and leaf essential oils of Tanacetum vulgare L. var. vulgare growing wild in Lithuania,
Biochem. Syst. Ecol., 2005, 33, 5, 487-498, https://doi.org/10.1016/j.bse.2004.11.003
. [all data]
Özer, Sahín, et al., 2005
Özer, H.; Sahín, F.; Kilic, H.; Güllüce, M.,
Essential oil composition of Hyssopus officinalis L. subsp. angustifolius (Bieb.) Arcangeli from Turkey,
Flavour Fragr. J., 2005, 20, 1, 42-44, https://doi.org/10.1002/ffj.1421
. [all data]
Sahin, Gulluce, et al., 2004
Sahin, F.; Gulluce, M.; Daferera, D.; Sokmen, A.; Sokmen, M.; Polissiou, M.; Agar, G.; Ozer, H.,
Biological activities of the essential oils and methanol extract of Origanum vulgare ssp. vulgare in the Eastern Anatolia region of Turkey,
Food Control, 2004, 15, 7, 549-557, https://doi.org/10.1016/j.foodcont.2003.08.009
. [all data]
Tepe, Donmez, et al., 2004
Tepe, B.; Donmez, E.; Unlu, M.; Candan, F.; Daferera, D.; Vardar-Unlu, G.; Polissiou, M.; Sokmen, A.,
Antimicrobial and antioxidative activities of the essential oils and methanol extracts of Salvia cryptantha (Montbret et Aucher ex Benth.) and Salvia multicaulis (Vahl),
Food Chem., 2004, 84, 4, 519-525, https://doi.org/10.1016/S0308-8146(03)00267-X
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Mockute and Judzentiene, 2003
Mockute, D.; Judzentiene, A.,
The myrtenol chemotype of essential oil of Tanacetum vulgare L. var. vulgare (tansy) growing wild in the Vilnius region,
Chemija, 2003, 14, 2, 103-107. [all data]
Mockute, Nivinskiene, et al., 2003
Mockute, D.; Nivinskiene, O.; Bernotiene, G.; Butkiene, R.,
The cis-thujone chemotype of Salvia officinalis L. essential oils,
Chemija, 2003, 14, 4, 216-220. [all data]
Veres, Varga, et al., 2003
Veres, K.; Varga, E.; Dobos, Á.; Hajdú, Zs.; Máthé, I.; Németh, É.; Szabó, K.,
Investigation of the composition and stability of the essential oils of origanum vulgare ssp. vulgare L. and O. vulgare ssp. hirtum (Link) letswaart,
Chromatographia, 2003, 57, 1/2, 95-98, https://doi.org/10.1007/BF02497483
. [all data]
Weyerstahl, Marschall, et al., 1998
Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H.,
Constituents of commercial Labdanum oil,
Flavour Fragr. J., 1998, 13, 5, 295-318, https://doi.org/10.1002/(SICI)1099-1026(1998090)13:5<295::AID-FFJ751>3.0.CO;2-I
. [all data]
Weyerstahl, Marschall, et al., 1997
Weyerstahl, P.; Marschall, H.; Seelmann, I.; Rustaiyan, A.,
Constituents of the essential oil of Achillea eriophora DC,
Flavour Fragr. J., 1997, 12, 2, 71-78, https://doi.org/10.1002/(SICI)1099-1026(199703)12:2<71::AID-FFJ620>3.0.CO;2-E
. [all data]
Zenkevich, 1997
Zenkevich, I.G.,
Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons,
Rastit, Resursy (Rus.), 1997, 33, 1, 16-28. [all data]
Swigar and Silverstein, 1981
Swigar, A.A.; Silverstein, R.M.,
Monoterpenes, Aldrich Chemical Company, Milwaukee, WI, USA, 1981, 130. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
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