1,3,5-Heptatriene, (E,E)-

• Formula: C₇H₁₀
• Molecular weight: 94.1543
• IUPAC Standard InChI: InChI=1S/C7H10/c1-3-5-7-6-4-2/h3-7H,1H2,2H3/b6-4+,7-5+ Copy

  
• IUPAC Standard InChIKey: USKZHEQYENVSMH-YDFGWWAZSA-N Copy
• CAS Registry Number: 17679-93-5
• 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:
  • 1,3,5-heptatriene
  • (E,Z)-1,3,5-heptatriene
• Other names: All-trans-1,3,5-Heptatriene; (E,E)-CH2=CHCH=CHCH=CHCH3; trans,trans-1,3,5-Heptatriene; (3E,5E)-1,3,5-Heptatriene; (E,E)-1,3,5-heptatriene
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• Information on this page:
  • Gas phase ion energetics data
  • References
  • Notes
• Other data available:
  • Reaction thermochemistry data
  • Mass spectrum (electron ionization)
  • Gas Chromatography
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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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:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

View reactions leading to C₇H₁₀⁺ (ion structure unspecified)

Ionization energy determinations

Appearance energy determinations

De-protonation reactions

C₇H₉^- +  =

By formula: C₇H₉^- + H⁺ = C₇H₁₀

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.

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]

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]

Zimmerman, Gygax, et al., 1978
Zimmerman, A.H.; Gygax, R.; Brauman, J.I., Electron photodetachment spectroscopy of polyene anions. Electron affinities of pentadienyl and heptatrienyl radicals, J. Am. Chem. Soc., 1978, 100, 5595. [all data]

Notes

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

• Symbols used in this document:
  

  AE	Appearance energy
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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