2-Heptanol

• Formula: C₇H₁₆O
• Molecular weight: 116.2013
• IUPAC Standard InChI: InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3 Copy

  
• IUPAC Standard InChIKey: CETWDUZRCINIHU-UHFFFAOYSA-N Copy
• CAS Registry Number: 543-49-7
• 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.
• Stereoisomers:
  • 2-Heptanol, (S)-
  • 2-Heptanol, (R)-
• Other names: s-Heptyl alcohol; Amyl methyl carbinol; Methyl amyl carbinol; 2-Heptyl alcohol; 2-Hydroxyheptane; CH3(CH2)4CHOHCH3; Heptanol-2; n-Heptan-2-ol; Heptan-2-ol; 1-Methylhexanol; NSC 2220
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
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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 by: Donald R. Burgess, Jr.

Condensed 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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 as indicated in comments:
B - John E. Bartmess
ALS - 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

C₇H₁₅O^- +  =

By formula: C₇H₁₅O^- + H⁺ = C₇H₁₆O

=  + 

By formula: C₇H₁₆O = C₇H₁₄ + H₂O

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
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

De-protonation reactions

C₇H₁₅O^- +  =

By formula: C₇H₁₅O^- + H⁺ = C₇H₁₆O

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

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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Kovats' RI, non-polar column, temperature ramp

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Kovats' RI, non-polar column, custom temperature program

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Kovats' RI, polar column, temperature ramp

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Kovats' RI, polar column, custom temperature program

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

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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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Normal alkane RI, polar column, temperature ramp

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Normal alkane RI, polar column, custom temperature program

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Lee's 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.

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Pontes, M.; Marques, J.C.; Camara, J.S., Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry, Talanta, 2007, 74, 1, 91-103, https://doi.org/10.1016/j.talanta.2007.05.037 . [all data]

Tian, Zhang, et al., 2007
Tian, Y.; Zhang, X.; Huang, T.; Zou, K.; Zhou, J., Research advances on the essential oils from leaves of Eucalyptus, Food Fermentation Ind. (Chinese), 2007, 33, 10, 143-147. [all data]

Baser, Özek, et al., 2004
Baser, K.H.C.; Özek, T.; Kirimer, N.; Deliorman, D.; Ergun, F., Composition of the essential oils of Galium aparine L. and Galium odoratum (L.) Scop. from Turkey, J. Essent. Oil Res., 2004, 16, 4, 305-307, https://doi.org/10.1080/10412905.2004.9698728 . [all data]

López and Dufour, 2001
López, M.G.; Dufour, J.P., Chapter 6. Tequilas: charm analysis of Blanco, Teposado, and Anejo tequilas, Am. Chem. Soc. Symp. Ser., 2001, 782, 62-72. [all data]

Mayorga, Knapp, et al., 2001
Mayorga, H.; Knapp, H.; Winterhalter, P.; Duque, C., Glycosidically bound flavor compounds of cape gooseberry (Physalis peruviana L.), J. Agric. Food Chem., 2001, 49, 4, 1904-1908, https://doi.org/10.1021/jf0011743 . [all data]

Miranda, Nogueira, et al., 2001
Miranda, E.J.F.; Nogueira, R.I.; Pontes, S.M.; Rezende, C.M., Odour-active compounds of banana passa identified by aroma extract dilution analysis, Flavour Fragr. J., 2001, 16, 4, 281-285, https://doi.org/10.1002/ffj.997 . [all data]

Caldentey, Daria Fumi, et al., 1998
Caldentey, P.; Daria Fumi, M.; Mazzoleni, V.; Careri, M., Volatile compounds produced by microorganisms isolated from cork, Flavour Fragr. J., 1998, 13, 3, 185-188, https://doi.org/10.1002/(SICI)1099-1026(199805/06)13:3<185::AID-FFJ723>3.0.CO;2-W . [all data]

Notes

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• Symbols used in this document:
  

  Pc	Critical pressure
  Tboil	Boiling point
  Tc	Critical temperature
  Vc	Critical volume
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔfH°liquid	Enthalpy of formation of liquid at standard conditions
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions
  ΔvapH	Enthalpy of vaporization
  ΔvapH°	Enthalpy of vaporization at standard conditions
  ρc	Critical density

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