2-Pentanone, 3-methyl-

• Formula: C₆H₁₂O
• Molecular weight: 100.1589
• IUPAC Standard InChI: InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3 Copy

  
• IUPAC Standard InChIKey: UIHCLUNTQKBZGK-UHFFFAOYSA-N Copy
• CAS Registry Number: 565-61-7
• 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: sec-Butyl Methyl ketone; Methyl sec-butyl ketone; Methyl 1-methylpropyl ketone; 3-Methyl-2-pentanone; sec-C4H9COCH3; 3-Methylpentan-2-one
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• Information on this page:
  • Gas phase thermochemistry data
  • Gas phase ion energetics data
  • IR Spectrum
  • References
  • Notes
• Other data available:
  • Phase change data
  • 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 thermochemistry 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Constant pressure heat capacity of gas

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

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
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

Appearance energy determinations

IR Spectrum

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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

Gas Phase Spectrum

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Additional Data

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.

Dubois and Herzog, 1972
Dubois, J.-E.; Herzog, H., Heats of formation of aliphatic ketones: Structure correlation based on environment treatment, J. Chem. Soc. Chem. Commun., 1972, 932-933. [all data]

von Geiseler G., 1973
von Geiseler G., The heat capacity and the heat of vaporization of isomeric butylmethylketones and propylacetates, Z. Phys. Chem. (Leipzig), 1973, 252, 170-176. [all data]

Bouchoux, Flammang, et al., 1984
Bouchoux, G.; Flammang, R.; Hoppilliard, Y.; Jaudon, P.; Maquestiau, A.; Meyrant, P., Mecanismes de formation des ions [C₅H₉O]⁺ a partir des cetones [CH₃COC₄H₉]⁺, Spectroscopy Ottawa, 1984, 3, 1. [all data]

Holmes, Fingas, et al., 1981
Holmes, J.L.; Fingas, M.; Lossing, F.P., Towards a general scheme for estimating the heats of formation of organic ions in the gas phase. Part I. Odd-electron cations, Can. J. Chem., 1981, 59, 80. [all data]

Hernandez, Masclet, et al., 1977
Hernandez, R.; Masclet, P.; Mouvier, G., Spectroscopie de photoelectrons d'aldehydes et de cetones aliphatiques, J. Electron Spectrosc. Relat. Phenom., 1977, 10, 333. [all data]

Hatada and Hirota, 1965
Hatada, M.; Hirota, K., The ionization and dissociation of aliphatic ketones under electron impact. II. Methyl-sec-butylketone and methyl-tert-butylketone, Z. Physik. Chem. (Frankfurt), 1965, 44, 328. [all data]

Holmes and Lossing, 1980
Holmes, J.L.; Lossing, F.P., Gas-phase heats of formation of keto and enol ions of carbonyl compounds., J. Am. Chem. Soc., 1980, 102, 1591. [all data]

Holmes and Lossing, 1984
Holmes, J.L.; Lossing, F.P., Heats of formation of organic radicals from appearance energies, Int. J. Mass Spectrom. Ion Processes, 1984, 58, 113. [all data]

Notes

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• Symbols used in this document:
  

  AE	Appearance energy
  Cp,gas	Constant pressure heat capacity of gas
  IE (evaluated)	Recommended ionization energy
  ΔfH°gas	Enthalpy of formation of gas at standard conditions

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