trans-Decalin, 2a-methyl

Formula: C₁₁H₂₀
Molecular weight: 152.2765
IUPAC Standard InChI: InChI=1S/C11H20/c1-9-6-7-10-4-2-3-5-11(10)8-9/h9-11H,2-8H2,1H3/t9-,10+,11+/m0/s1
IUPAC Standard InChIKey: GREARFRXIFVLGB-HBNTYKKESA-N
CAS Registry Number: 4683-94-7
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Stereoisomers:
Other names: trans-2-Methyldecalin; trans-2-Methyl-decahydronaphthalene
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Other data available:
- Condensed phase thermochemistry data
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Gas phase ion energetics data

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Data compiled by: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV)	Method	Reference
9.31 ± 0.006	EI	Zaikin, Musaev, et al., 1978

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
C₁₀H₁₇⁺	10.33 ± 0.009	CH₃	EI	Zaikin, Musaev, et al., 1978

Gas Chromatography

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Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	OV-101	120.	1144.	Litvinenko, Isakova, et al., 1988	He, Chromaton W AW; Column length: 2.4 m

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5 MS	1109.	Zhao, Zeng, et al., 2009	30. m/0.25 mm/0.25 μm, Helium, 4. K/min; T_start: 50. C; T_end: 280. C

References

Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes

Zaikin, Musaev, et al., 1978
Zaikin, V.G.; Musaev, I.A.; Kurashova, E.K., Ionization and appearance potentials in organic chemistry, Org. Mass Spectrom., 1978, 13, 685. [all data]

Litvinenko, Isakova, et al., 1988
Litvinenko, G.S.; Isakova, L.A.; Rubanyk, N.N., Quantitative correlation between structure of stereoisomeric saturated cyclic compounds and gas-chromatographic retention indices. I. Methysubstituted, Izv. AN Kaz. SSR, Ser. Khim., 1988, 5, 54-66. [all data]

Zhao, Zeng, et al., 2009
Zhao, C.; Zeng, Y.; Wan, M.; Li, R.; Liang, Y.; Li, C.; Zeng, Z.; Chau, F.-T., Comparative analysis of essential oils from eight herbal medicines with pungent flavor and cool nature by GC-MS and chemometric resolution methods, J. Sep. Sci., 2009, 32, 4, 660-670, https://doi.org/10.1002/jssc.200800484 . [all data]

Notes

Go To: Top, Gas phase ion energetics data, Gas Chromatography, References

Symbols used in this document:

AE Appearance energy
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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