Butanoic acid, 3,3-dimethyl-

• Formula: C₆H₁₂O₂
• Molecular weight: 116.1583
• IUPAC Standard InChI: InChI=1S/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8) Copy

  
• IUPAC Standard InChIKey: MLMQPDHYNJCQAO-UHFFFAOYSA-N Copy
• CAS Registry Number: 1070-83-3
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Other names: Butyric acid, 3,3-dimethyl-; tert-Butylacetic acid; 3,3-Dimethylbutanoic acid; 3,3-Dimethylbutyric acid; (CH3)3CCH2COOH; t-Butylacetic acid; 3,3-Dimethyl-n-butyric acid
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• Information on this page:
  • Gas phase ion energetics data
  • IR Spectrum
  • References
  • Notes
• Other data available:
  • Phase change data
  • Reaction thermochemistry data
  • Mass spectrum (electron ionization)
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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:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman

Appearance energy determinations

De-protonation reactions

C₆H₁₁O₂^- +  =

By formula: C₆H₁₁O₂^- + H⁺ = C₆H₁₂O₂

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.

Holmes, Lossing, et al., 1991
Holmes, J.L.; Lossing, F.P.; Mayer, P.M., Heats of formation of oxygen-containing organic free radicals from appearance energy measurements, J. Am. Chem. Soc., 1991, 113, 9723. [all data]

Caldwell, Renneboog, et al., 1989
Caldwell, G.; Renneboog, R.; Kebarle, P., Gas Phase Acidities of Aliphatic Carboxylic Acids, Based on Measurements of Proton Transfer Equilibria, Can. J. Chem., 1989, 67, 4, 661, https://doi.org/10.1139/v89-092 . [all data]

Taft and Topsom, 1987
Taft, R.W.; Topsom, R.D., The Nature and Analysis of Substituent Effects, Prog. Phys. Org. Chem., 1987, 16, 1. [all data]

Notes

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• Symbols used in this document:
  

  AE	Appearance energy
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions

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