HC≡CCOCH2CH2CH3

• Formula: C₆H₈O
• Molecular weight: 96.1271
• IUPAC Standard InChI: InChI=1S/C6H8O/c1-3-5-6(7)4-2/h2H,3,5H2,1H3 Copy

  
• IUPAC Standard InChIKey: KSJAIMUFADDAOP-UHFFFAOYSA-N Copy
• CAS Registry Number: 689-00-9
• Chemical structure:
  This structure is also available as a 2d Mol file
• Other names: 1-Hexyn-3-one; Ethynyl propyl ketone; Hex-1-yn-3-one; 1-Hexyne-3-one
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• Information on this page:
  • Gas phase ion energetics data
  • Mass spectrum (electron ionization)
  • References
  • Notes
• Other data available:
  • Phase change data
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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
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

View reactions leading to C₆H₈O⁺ (ion structure unspecified)

Ionization energy determinations

Appearance energy determinations

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

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.

Turecek, Havlas, et al., 1986
Turecek, F.; Havlas, Z.; Maquin, F.; Gaumann, T., 72. The mass spectra of organic compounds 1-buten-3-yn-2-ol. A new kinetically unstable C₄H₄O isomer, Helv. Chim. Acta, 1986, 69, 683. [all data]

Carlier and Mouvier, 1979
Carlier, P.; Mouvier, G., Etude par spectrometrie de photoelectrons de la structure electronique des ynals et des ynones conjugues, J. Electron Spectrosc. Relat. Phenom., 1979, 17, 169. [all data]

Burgers, Holmes, et al., 1982
Burgers, P.C.; Holmes, J.L.; Lossing, F.P.; Mommers, A.A.; Povel, F.R.; Terlouw, J.K., Isomeric and tautomeric [C₄H₄O]⁺ ions. Their thermochemistry and collisionally induced fragmentation characteristics, Can. J. Chem., 1982, 60, 2246. [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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