1,3,6-Heptatriene, 5-methyl-
- Formula: C8H12
- Molecular weight: 108.1809
- IUPAC Standard InChI: InChI=1S/C8H12/c1-4-6-7-8(3)5-2/h4-8H,1-2H2,3H3/b7-6+
- IUPAC Standard InChIKey: NDRUXLROLQGDNL-VOTSOKGWSA-N
- CAS Registry Number: 925-52-0
- 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. - Other names: CH2=CHCH=CHCH(CH3)CH=CH2; 5-Methyl-1,3,6-heptatriene
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Gas phase ion energetics 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 as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
View reactions leading to C8H12+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.4 ± 0.1 | EI | Groenwold and Gross, 1984 | LBLHLM |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C7H9+ | 8.8 ± 0.1 | CH3 | EI | Groenwold and Gross, 1984 | LBLHLM |
Gas Chromatography
Go To: Top, Gas phase ion energetics data, 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
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BP-20 | 1549. | Pontes, Marques, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 50C(1min) => 2.5C/min => 100C => 2C/min => 180C => 15C/min => 220C |
References
Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Groenwold and Gross, 1984
Groenwold, G.S.; Gross, M.L.,
Cation radical diels-alder reaction of 1,3-butadiene: A two-step cycloaddition,
J. Am. Chem. Soc., 1984, 106, 6569. [all data]
Pontes, Marques, et al., 2007
Pontes, M.; Marques, J.C.; Camara, J.S.,
Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry,
Talanta, 2007, 74, 1, 91-103, https://doi.org/10.1016/j.talanta.2007.05.037
. [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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