Bicyclo[3.1.1]heptane, 2,6,6-trimethyl-, (1α,2β,5α)-
- Formula: C10H18
- Molecular weight: 138.2499
- IUPAC Standard InChIKey: XOKSLPVRUOBDEW-XHNCKOQMSA-N
- CAS Registry Number: 6876-13-7
- Chemical structure:
This structure is also available as a 2d Mol file - Stereoisomers:
- Other names: 2,6,6-Trimethyl-bicyclo[3.1.1]heptane, cis; 2,6,6-Trimethylbicyclo[3.1.1]heptane, (1α,2β,5α)-; Pinane, cis; cis-Pinane; (+)cis-Pinane; (1α,2β,5α)-2,6,6-trimethylbicyclo[3.1.1]heptane
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Phase change data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 442. | K | N/A | Chiurdoglu, Decot, et al., 1954 | Uncertainty assigned by TRC = 2. K |
Mass spectrum (electron ionization)
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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. |
---|---|
Origin | Chemical Concepts |
NIST MS number | 149892 |
Gas Chromatography
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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, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Apiezon L | 100. | 1014. | Morishita, Okano, et al., 1980 | Column length: 45. m; Column diameter: 0.25 mm |
Kovats' RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5MS | 978. | Angioni, Barra, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 3. K/min, 180. C @ 15. min; Tstart: 60. C |
Capillary | DB-1 | 971. | 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 |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | PEG-20M | 100. | 1082. | Morishita, Okano, et al., 1980 | Column length: 75. m; Column diameter: 0.25 mm |
Packed | PEG 4000 | 175. | 1103. | Hedin, Thompson, et al., 1972 | N2, Chromosorb P; Column length: 6.145 m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CP Sil 8 CB | 968. | Yassaa, Meklati, et al., 2000 | 25. m/0.2 mm/0.25 μm, 40. C @ 8. min, 2. K/min; Tend: 200. C |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-1 | 993. | Stashenko, Puertas, et al., 1996 | 60. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 2.5 K/min; Tend: 250. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SE-52 | 986. | Tognolini, Barocelli, et al., 2006 | 30. m/0.32 mm/0.15 μm, He; Program: 45C => 1C/min => 100C => 5C/min => 250C (10min) |
Capillary | SE-30 | 987. | Vinogradov, 2004 | Program: not specified |
Packed | OV-101 | 977. | Swigar and Silverstein, 1981 | N2, Chromosorb G 60-80mesh DMCS; Column length: 2.5 m; Program: not specified |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 20M | 1075. | Vinogradov, 2004 | Program: not specified |
References
Go To: Top, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, NIST Subscription Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Chiurdoglu, Decot, et al., 1954
Chiurdoglu, G.; Decot, J.; Van Lancker-Francotte,
Equilibrium of Isomerization Cyclic Hydrocarbons VI. Isomerism and Isomeriztion of cis- and trans-pinanes,
Bull. Soc. Chim. Belg., 1954, 63, 70. [all data]
Morishita, Okano, et al., 1980
Morishita, F.; Okano, T.; Kojima, T.,
Retention indices of monocyclic monoterpene hydrocarbons,
Bunseki Kagaku, 1980, 29, 1, 48-53, https://doi.org/10.2116/bunsekikagaku.29.48
. [all data]
Angioni, Barra, et al., 2006
Angioni, A.; Barra, A.; Coroneo, V.; Dessi, S.; Cabras, P.,
Chemical composition, seasonal variability, and antifungal activity of Lavandula stoechas L. ssp. stoechas essential oils from stem/leaves and flowers,
J. Agric. Food Chem., 2006, 54, 12, 4364-4370, https://doi.org/10.1021/jf0603329
. [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]
Hedin, Thompson, et al., 1972
Hedin, P.A.; Thompson, A.C.; Gueldner, R.C.,
Application of a Sequential Reduction Regimen to Fractionation of Essential Oils,
Anal. Chem., 1972, 44, 7, 1254-1257, https://doi.org/10.1021/ac60315a030
. [all data]
Yassaa, Meklati, et al., 2000
Yassaa, N.; Meklati, B.Y.; Cecinato, A.,
Evaluation of monoterpenic biogenic volatile organic compounds in ambient air around Eucalyptus globulus, Pinus halepensis and Cedrus atlantica trees growing in Algiers city area by chiral and achiral capillary gas chromatography,
Atmos. Environ., 2000, 34, 17, 2809-2816, https://doi.org/10.1016/S1352-2310(99)00436-7
. [all data]
Stashenko, Puertas, et al., 1996
Stashenko, E.E.; Puertas, M.A.; Combariza, M.Y.,
Volatile secondary metabolites from Spilanthes americana obtained by simultaneous steam distillation--solvent extraction and supercritical fluid extraction,
J. Chromatogr. A, 1996, 752, 1-2, 223-232, https://doi.org/10.1016/S0021-9673(96)00480-3
. [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]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Swigar and Silverstein, 1981
Swigar, A.A.; Silverstein, R.M.,
Monoterpenes, Aldrich Chemical Company, Milwaukee, WI, USA, 1981, 130. [all data]
Notes
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- Symbols used in this document:
Tboil Boiling point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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