1-Propanol, 2,2-dimethyl-

• Formula: C₅H₁₂O
• Molecular weight: 88.1482
• IUPAC Standard InChI: InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3 Copy

  
• IUPAC Standard InChIKey: KPSSIOMAKSHJJG-UHFFFAOYSA-N Copy
• CAS Registry Number: 75-84-3
• Chemical structure:
  This structure is also available as a 2d Mol file
• Other names: tert-Butylcarbinol; Neoamyl alcohol; Neopentanol; Neopentyl alcohol; 2,2-Dimethyl-1-propanol; (CH3)3CCH2OH; 2,2-Dimethylpropyl alcohol; tert-Amyl alcohol; 2,2-Dimethylpropanol; 2-Methyl-isobutanol; 2,2,2-Trimethylethanol
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• Information on this page:
  • Ion clustering data
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Phase change data
  • Reaction thermochemistry data
  • Henry's Law data
  • Gas phase ion energetics data
  • IR Spectrum
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

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

C₅H₁₁O^- +  = (C₅H₁₁O^- • )

By formula: C₅H₁₁O^- + C₅H₁₂O = (C₅H₁₁O^- • C₅H₁₂O)

C₆H₁₃O^- +  = (C₆H₁₃O^- • )

By formula: C₆H₁₃O^- + C₅H₁₂O = (C₆H₁₃O^- • C₅H₁₂O)

C₆H₁₃O^- +  = (C₆H₁₃O^- • )

By formula: C₆H₁₃O^- + C₅H₁₂O = (C₆H₁₃O^- • C₅H₁₂O)

C₈H₅^- +  = (C₈H₅^- • )

By formula: C₈H₅^- + C₅H₁₂O = (C₈H₅^- • C₅H₁₂O)

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, temperature ramp

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

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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.

Caldwell, Rozeboom, et al., 1984
Caldwell, G.; Rozeboom, M.D.; Kiplinger, J.P.; Bartmess, J.E., Anion-alcohol hydrogen bond strengths in the gas phase, J. Am. Chem. Soc., 1984, 106, 4660. [all data]

Paul and Kebarle, 1990
Paul, G.J.C.; Kebarle, P., Thermodynamics of the Association Reactions OH- - H2O = HOHOH- and CH3O- - CH3OH = CH3OHOCH3- in the Gas Phase, J. Phys. Chem., 1990, 94, 12, 5184, https://doi.org/10.1021/j100375a076 . [all data]

Meot-ner and Sieck, 1986
Meot-ner, M.; Sieck, L.W., Relative acidities of water and methanol, and the stabilities of the dimer adducts, J. Phys. Chem., 1986, 90, 6687. [all data]

Meot-Ner(Mautner), 1986
Meot-Ner(Mautner), M., Comparative Stabilities of Cationic and Anionic Hydrogen-Bonded Networks. Mixed Clusters of Water-Methanol, J. Am. Chem. Soc., 1986, 108, 20, 6189, https://doi.org/10.1021/ja00280a014 . [all data]

Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [all data]

Anker, Jurs, et al., 1990
Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 1990, 62, 24, 2676-2684, https://doi.org/10.1021/ac00223a006 . [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

Go To: Top, Ion clustering data, Mass spectrum (electron ionization), Gas Chromatography, References

• Symbols used in this document:
  

  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions
  ΔrS°	Entropy of reaction at standard conditions

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