1,3,5-Hexatriene, (E)-
- Formula: C6H8
- Molecular weight: 80.1277
- IUPAC Standard InChIKey: AFVDZBIIBXWASR-AATRIKPKSA-N
- CAS Registry Number: 821-07-8
- 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: (E)-1,3,5-Hexatriene; trans-Hexatriene; trans-1,3,5-Hexatriene; 1,3,5-Hexatriene, trans-; (E)-CH2=CHCH=CHCH=CH2
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Gas phase ion energetics data
Go To: Top, Mass spectrum (electron ionization), References, Notes
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
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C6H8+ (ion structure unspecified)
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
8.30 ± 0.02 | PE | Allan, Dannacher, et al., 1980 | LLK |
8.29 ± 0.02 | PE | Bieri, Burger, et al., 1977 | LLK |
8.27 | S | Gavin and Rice, 1974 | LLK |
8.29 | PE | Beez, Bieri, et al., 1973 | LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C3H3+ | 14.65 ± 0.10 | C2H2+CH3? | EI | Franklin and Carroll, 1969 | RDSH |
C6H7+ | 9.95 | H | PIPECO | Lias and Ausloos, 1985 | LBLHLM |
Mass spectrum (electron ionization)
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
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 | D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY |
NIST MS number | 60711 |
References
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Allan, Dannacher, et al., 1980
Allan, M.; Dannacher, J.; Maier, J.P.,
Radiative and fragmentation decay of the cations of trans- and cis 1,3,5-hexatriene of all trans-1,3,5-heptatriene in the A(π-1) states, studied by emission photoelectron-photoion coincidence spectroscopy,
J. Chem. Phys., 1980, 73, 3114. [all data]
Bieri, Burger, et al., 1977
Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J.P.,
Valence ionization enrgies of hydrocarbons,
Helv. Chim. Acta, 1977, 60, 2213. [all data]
Gavin and Rice, 1974
Gavin, R.M., Jr.; Rice, S.A.,
Spectroscopic properties of polyenes. II. The vacuum ultraviolet spectra of cis- and trans-1,3,5-hexatriene,
J. Chem. Phys., 1974, 60, 3231. [all data]
Beez, Bieri, et al., 1973
Beez, M.; Bieri, G.; Bock, H.; Heilbronner, E.,
The ionization potentials of butadiene, hexatriene, andtheir methyl derivatives: evidence for through space interaction between double bond π-orbitals and non-bonded pseudo-π orbitals of methyl groups?,
Helv. Chim. Acta, 1973, 56, 1028. [all data]
Franklin and Carroll, 1969
Franklin, J.L.; Carroll, S.R.,
Effect of molecular structure on ionic decomposition. II. An electron-impact study of 1,3-and 1,4-cyclohexadiene and 1,3,5-hexatriene,
J. Am. Chem. Soc., 1969, 91, 6564. [all data]
Lias and Ausloos, 1985
Lias, S.G.; Ausloos, P.,
Structures of C6H7+ ions formed in unimolecular and bimolecular reactions,
J. Chem. Phys., 1985, 82, 3613. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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