1-Buten-3-yne, 2-methyl-

• Formula: C₅H₆
• Molecular weight: 66.1011
• IUPAC Standard InChI: InChI=1S/C5H6/c1-4-5(2)3/h1H,2H2,3H3 Copy

  
• IUPAC Standard InChIKey: BOFLDKIFLIFLJA-UHFFFAOYSA-N Copy
• CAS Registry Number: 78-80-8
• 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.
• Other names: Isopropenylacetylene; CH2=C(CH3)C≡CH; 2-Methyl-1-buten-3-yne; 2-Methylbut-1-en-3-yne; Valylene; 3-Methyl-3-buten-1-yne; 2-Methylbutenyne; 2-Methyl-1-butenyne; 1-Butene-3-yne, 2-methyl-; NSC 9296; 3-Methyl-3-butene-1-yne
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Gas phase ion energetics data
  • References
  • Notes
• Other data available:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Mass spectrum (electron ionization)
  • Gas Chromatography
• Data at other public NIST sites:
  • Microwave spectra (on physics lab web site)
  • Gas Phase Kinetics Database
• Options:
  • Switch to SI units

Data at NIST subscription sites:

• NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.

Gas phase ion energetics data

Go To: Top, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C₅H₆⁺ (ion structure unspecified)

Ionization energy determinations

Appearance energy determinations

References

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

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Carlier, Mouvier, et al., 1979
Carlier, P.; Mouvier, G.; Mesnard, D.; Miginiac, L., Etude par spectrometrie de photoelectrons de la structure electronique des phenyl-alcynes conjugues, J. Electron Spectrosc. Relat. Phenom., 1979, 16, 147. [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]

Polyakova, Zimina, et al., 1959
Polyakova, A.A.; Zimina, K.I.; Petrov, A.A.; Klmel'nitskii, R.A., Mass Spectra and the structure of vinylacetylenes, Dokl. Phys. Chem., 1959, 127, 597, In original 386. [all data]

Van Hoorn, 1975
Van Hoorn, M.D., He(I) ionisation potentials and MO calculations of butenyne and the monomethyl-substituted butenynes, J. Electron Spectrosc. Relat. Phenom., 1975, 6, 65. [all data]

Harrison, Haynes, et al., 1965
Harrison, A.G.; Haynes, P.; McLean, S.; Meyer, F., The mass spectra of methyl-substituted cyclopentadienes, J. Am. Chem. Soc., 1965, 87, 5099. [all data]

Notes

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

• Symbols used in this document:
  

  AE	Appearance energy
  IE (evaluated)	Recommended ionization energy

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
• The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
• Customer support for NIST Standard Reference Data products.