1,3-Butanedione, 1-phenyl-

• Formula: C₁₀H₁₀O₂
• Molecular weight: 162.1852
• IUPAC Standard InChI: InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3 Copy

  
• IUPAC Standard InChIKey: CVBUKMMMRLOKQR-UHFFFAOYSA-N Copy
• CAS Registry Number: 93-91-4
• 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: α-Acetylacetophenone; Acetoacetophenone; Acetylbenzoylmethane; Benzoylacetone; 1-Benzoyl-2-propanone; 1-Phenyl-1,3-butanedione; 2-Acetylacetophenone; 2-Propanone, benzoyl-; 1-Benzoylacetone; Benzoyl-aceton; NSC 4015; 1-phenylbutane-1,3-dione
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• Information on this page:
  • Gas phase thermochemistry data
  • IR Spectrum
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • Mass spectrum (electron ionization)
  • UV/Visible spectrum
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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
DRB - Donald R. Burgess, Jr.

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

Gas Chromatography

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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

Normal alkane RI, non-polar column, temperature ramp

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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.

Ribeiro da Silva and Monte, 1992
Ribeiro da Silva, M.A.V.; Monte, M.J.S., Vapour pressures and standard molar enthalpies of sublimation of four crystalline B-diketones, J. Chem. Thermodyn., 1992, 24, 1219-1228. [all data]

Ferrao and Ribeiro Da Silva, 1981
Ferrao, M.L.C.C.H.; Ribeiro Da Silva, M.A.V., Enthalpies of combustion of four methyl-substituted heptane-3,5-diones and benzoylacetone, J. Chem. Thermodyn., 1981, 13, 567-571. [all data]

Farrar and Jones, 1964
Farrar, D.T.; Jones, M.M., Heats of combustion and bond energies in some octahedral iron(III) complexes with β-diketones, J. Phys. Chem., 1964, 68, 1717-1721. [all data]

Mastelic, Jerkovic, et al., 2006
Mastelic, J.; Jerkovic, I.; Mesic, M., Volatile constituents from flowers, leaves, bark and wood of Prunus mahaleb L., Flavour Fragr. J., 2006, 21, 2, 306-313, https://doi.org/10.1002/ffj.1596 . [all data]

Notes

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• Symbols used in this document:
  

  ΔfH°gas

  Enthalpy of formation of gas at standard conditions

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