3-Pentanol, 2,2-dimethyl-

• Formula: C₇H₁₆O
• Molecular weight: 116.2013
• IUPAC Standard InChI: InChI=1S/C7H16O/c1-5-6(8)7(2,3)4/h6,8H,5H2,1-4H3 Copy

  
• IUPAC Standard InChIKey: HMSVXZJWPVIVIV-UHFFFAOYSA-N Copy
• CAS Registry Number: 3970-62-5
• 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: 2,2-Dimethyl-3-pentanol; 2,2-dimethylpentan-3-ol
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Phase change data
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • Ion clustering data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
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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

Enthalpy of vaporization

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: John E. Bartmess

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

C₇H₁₅O^- +  =

By formula: C₇H₁₅O^- + H⁺ = C₇H₁₆O

 +  = ( • )

By formula: F^- + C₇H₁₆O = (F^- • C₇H₁₆O)

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 by: John E. Bartmess

De-protonation reactions

C₇H₁₅O^- +  =

By formula: C₇H₁₅O^- + H⁺ = C₇H₁₆O

Ion clustering 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: John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

 +  = ( • )

By formula: F^- + C₇H₁₆O = (F^- • C₇H₁₆O)

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• SOLUTION (10% CCl4 FOR 3800-1330, 10% CS2 FOR 1330-460 CM^-1) $$ SPECTRUM CONFIRMED WITH COMPOUND FROM SAME COMPANY; DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm^-1 resolution

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

• gas

Mass spectrum (electron ionization)

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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

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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Normal alkane RI, non-polar column, custom temperature program

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References

Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Subscription Links, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Boord, Greenlee, et al., 1949
Boord, C.E.; Greenlee, K.W.; Perilstein, W.L.; Derfer, J.M., The Synthesis, Purification and Prop. of Hydrocarbons of Low Mol. Wt., Am. Pet. Inst. Res. Proj. 45, Eleventh Annu. Rep., Ohio State Univ., 1949. [all data]

Wilhoit and Zwolinski, 1973
Wilhoit, R.C.; Zwolinski, B.J., Physical and thermodynamic properties of aliphatic alcohols, J. Phys. Chem. Ref. Data Suppl., 1973, 1, 2, 1. [all data]

Mihalick, Gatev, et al., 1996
Mihalick, J.E.; Gatev, G.G.; Brauman, J.I., Electron Photodetachment Spectroscopy of Solvated Anions: RO.HF- or ROH.F-?, J. Am. Chem. Soc., 1996, 118, 49, 12424, https://doi.org/10.1021/ja954202k . [all data]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]

Pías and Gascó, 1975
Pías, J.B.; Gascó, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. - Chrom. Data, 1975, d14-d16. [all data]

Chen and Feng, 2007
Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 2007, 24, 10, 1404-1408. [all data]

Kou, Zhang, et al., 2006
Kou, J.; Zhang, S.; Hu, Y.; Qiao, H.; Li, J., Stidy on the relationships between structures and gas chromatographic retention indices of alcohols, Comput. Appl. Chem. (Chinese), 2006, 23, 7, 651-654. [all data]

Fu and Wang, 2004
Fu, S.-P.; Wang, Y.-Q., Estimation and prediction of gas chromatographic retention indices of alcohols by molecular electronegativity-distance vector, J. Chongqing Univ., 2004, 27, 6, 106-109. [all data]

Junkes, Castanho, et al., 2003
Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2003, 2, 1, 33-49. [all data]

Notes

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• Symbols used in this document:
  

  Tboil	Boiling point
  Tfus	Fusion (melting) point
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions
  ΔvapH	Enthalpy of vaporization

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