Phenol, 2-(1,1-dimethylethyl)-4-methyl-

• Formula: C₁₁H₁₆O
• Molecular weight: 164.2441
• IUPAC Standard InChI: InChI=1S/C11H16O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h5-7,12H,1-4H3 Copy

  
• IUPAC Standard InChIKey: IKEHOXWJQXIQAG-UHFFFAOYSA-N Copy
• CAS Registry Number: 2409-55-4
• 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: p-Cresol, 2-tert-butyl-; o-tert-Butyl-p-cresol; 2-tert-Butyl-p-Cresol; 2-tert-Butyl-4-Methylphenol; 4-Methyl-2-tert-butylphenol; 1-Hydroxy-2-tert-butyl-4-methylbenzene; 2-tert-Butyl-4-methyl-1-phenol; 2-Terc.butyl-p-kresol; 2-t-Butyl-p-cresol; 2-t-Butyl-4-methylphenol; 2-(1,1-Dimethylethyl)-4-methyl-phenol; 2-tert-Butyl-4-cresol; 4-Methyl-2-(1,1-dimethylethyl)phenol; 4-Methyl-6-t-butylphenol; NSC 60301; 2-(1,1'-dimethylethyl)-4-methylphenol
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• Information on this page:
  • Gas phase thermochemistry data
  • Reaction thermochemistry data
  • IR Spectrum
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Phase change data
  • Mass spectrum (electron ionization)
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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

Reaction 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

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

 +  = 2

By formula: C₇H₈O + C₁₅H₂₄O = 2C₁₁H₁₆O

 +  =

By formula: C₇H₈O + C₄H₈ = C₁₁H₁₆O

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

Kovats' RI, non-polar column, isothermal

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Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Van Den Dool and Kratz RI, 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.

Stewart, 2004
Stewart, J.J.P., Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation, J. Mol. Model, 2004, 10, 1, 6-10, https://doi.org/10.1007/s00894-003-0157-6 . [all data]

Verevkin, Nesterova, et al., 1984
Verevkin, S.P.; Nesterova, T.N.; Rozhnov, A.M., The equilibrium in the dealkylation of o-t-butyl-p-cresol, Russ. J. Phys. Chem. (Engl. Transl.), 1984, 58, 284. [all data]

Nesterova, Verevkin, et al., 1985
Nesterova, T.N.; Verevkin, S.P.; Malova, T.N.; Pilshchikov, V.A., Study of an equilibrium of tert-alkylphenols (thermodynamic analysis of the alkylation of phenols by branched olefins), Zh. Prikl. Khim. (Leningrad), 1985, 58, 827-833. [all data]

Verevkin, Nesterov, et al., 1990
Verevkin, S.P.; Nesterov, O.A.; Rempel, P.D.; Synkova, N.V.; Shashkin, N.P., Chromatographic determination of the products of condensation of alkylphenols with formic aldehyde, Zh. Anal. Khim., 1990, 43, 760-761. [all data]

Aaslyng, Elmore, et al., 1998
Aaslyng, M.D.; Elmore, J.S.; Mottram, D.S., Comparison of the aroma characteristics of acid-hydrolyzed and enzyme-hydrolyzed vegetable proteins produced from soy, J. Agric. Food Chem., 1998, 46, 12, 5225-5231, https://doi.org/10.1021/jf9806816 . [all data]

Mjøs, Meier, et al., 2006
Mjøs, S.A.; Meier, S.; Boitsov, S., Alkylphenol retention indices, J. Chromatogr. A, 2006, 1123, 1, 98-105, https://doi.org/10.1016/j.chroma.2006.05.002 . [all data]

Chung, 1999
Chung, H.Y., Volatile components in crabmeats of Charybdis feriatus, J. Agric. Food Chem., 1999, 47, 6, 2280-2287, https://doi.org/10.1021/jf981027t . [all data]

Notes

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• Symbols used in this document:
  

  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions

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