1,trans-3-heptadiene
- Formula: C7H12
- Molecular weight: 96.1702
- IUPAC Standard InChI: InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H,1,4,6H2,2H3/b7-5+
- IUPAC Standard InChIKey: OGQVROWWFUXRST-FNORWQNLSA-N
- CAS Registry Number: 2384-92-1
- 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. - Stereoisomers:
- Other names: 1,3-heptadiene, trans; (E)-1,3-Heptadiene
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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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
View reactions leading to C7H12+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.47 | PE | Masclet, Mouvier, et al., 1981 | LLK |
| 8.48 | PE | Masclet, Mouvier, et al., 1981 | Vertical value; LLK |
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 | Squalane | 70. | 713.1 | Soják, Ostrovský, et al., 1980 | N2; Column length: 200. m; Column diameter: 0.25 mm |
| Capillary | Squalane | 70. | 708.8 | Soják, Ostrovský, et al., 1980 | N2; Column length: 70. m; Column diameter: 0.25 mm |
References
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Masclet, Mouvier, et al., 1981
Masclet, P.; Mouvier, G.; Bocquet, J.F.,
Effets electroniques et effets steriques dus a la substitution alcoyle dans les dienes conjugues,
J. Chim. Phys., 1981, 78, 99. [all data]
Soják, Ostrovský, et al., 1980
Soják, L.; Ostrovský, I.; Leclercq, P.A.; Rijks, J.A.,
Identification of n-hepta- and n-octadienes by high-resolution gas chromatography using structure-retention correlations and mass spectrometry,
J. Chromatogr., 1980, 191, 187-198, https://doi.org/10.1016/S0021-9673(00)86379-7
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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