4-Heptanone, 2,6-dimethyl-

• Formula: C₉H₁₈O
• Molecular weight: 142.2386
• IUPAC Standard InChI: InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3 Copy

  
• IUPAC Standard InChIKey: PTTPXKJBFFKCEK-UHFFFAOYSA-N Copy
• CAS Registry Number: 108-83-8
• 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: Diisobutyl ketone; s-Diisopropylacetone; DIBK; Isobutyl ketone; Isovalerone; 2,6-Dimethyl-4-heptanone; (iso-C4H9)2CO; 2,6-Dimethylheptan-4-one; Di-isobutylcetone; Diisobutilchetone; Diisobutylketon; 2,6-Dimethyl-heptan-4-on; 2,6-Dimetil-eptan-4-one; sym-Diisopropylacetone; UN 1157; Valerone; NSC 15136; 2,6-dimethyl-4-heptanone (diisobutyl ketone)
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• Information on this page:
  • Gas phase thermochemistry data
  • Phase change data
  • Gas phase ion energetics data
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • IR Spectrum
  • 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Phase change 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Enthalpy of vaporization

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:
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

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.

Seller, 1970
Seller, P., Enthalpies of formation of some aliphatic branched ketones, J. Chem. Thermodyn., 1970, 2, 211-219. [all data]

Anonymous, 1958
Anonymous, R., , Am. Pet. Inst. Res. Proj. 45, Ohio State Univ., 1958. [all data]

Anonymous, 1955
Anonymous, R., , Am. Pet. Inst. Res. Proj. 45, Tech. Rep. 14, No. 1, Ohio State Univ., 1955. [all data]

Doolittle, 1954
Doolittle, A.K., The Technology of Solvents and Plasticizers, Wiley-Inter- science, New York, 1954. [all data]

Anonymous, 1953
Anonymous, R., , Physical Properties of Chemical Substances, Dow Chemical Company, 1953. [all data]

Stross, Gable, et al., 1947
Stross, F.H.; Gable, C.M.; Rounds. G.C., The Vapor Pressures and Some Other Properties of Diisobutyl Ketone and Diisobutylcarbinol, J. Am. Chem. Soc., 1947, 69, 1629-30. [all data]

Ambrose, Ellender, et al., 1975
Ambrose, D.; Ellender, J.H.; Lees, E.B.; Sprake, C.H.S.; Townsend, R., Thermodynamic properties of organic oxygen compounds XXXVIII. Vapour pressures of some aliphatic ketones, The Journal of Chemical Thermodynamics, 1975, 7, 5, 453-472, https://doi.org/10.1016/0021-9614(75)90275-X . [all data]

Svoboda, Kubes, et al., 1992
Svoboda, V.; Kubes, V.; Basarova, P., Enthalpies of vaporization and cohesive energies of hexan-2-one, 2-methylpentan-4-one, 2,2-dimethylbutan-3-one, 2,6-dimethylheptan-4-one and cyclohexanone, J. Chem. Thermodynam., 1992, 24, 333-336. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Stross, Gable, et al., 1947, 2
Stross, F.H.; Gable, C.M.; Rounds, G.C., The Vapor Pressures and Some Other Properties of Di-i-butyl Ketone and Di-i-butylcarbinol, J. Am. Chem. Soc., 1947, 69, 7, 1629-1630, https://doi.org/10.1021/ja01199a017 . [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]

Vilesov, 1960
Vilesov, F.I., The photoionization of vapors of compounds whose molecules contain carbonyl groups, Dokl. Phys. Chem., 1960, 132, 521, In original 1332. [all data]

Notes

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• Symbols used in this document:
  

  IE (evaluated)	Recommended ionization energy
  Tboil	Boiling point
  Tfus	Fusion (melting) point
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔvapH	Enthalpy of vaporization
  ΔvapH°	Enthalpy of vaporization at standard conditions

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