1-Butanol, 3-methyl-, acetate

• Formula: C₇H₁₄O₂
• Molecular weight: 130.1849
• IUPAC Standard InChI: InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3 Copy

  
• IUPAC Standard InChIKey: MLFHJEHSLIIPHL-UHFFFAOYSA-N Copy
• CAS Registry Number: 123-92-2
• 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: Isopentyl alcohol, acetate; Acetic acid, 3-methylbutyl ester; Banana oil; Isoamyl acetate; Isoamyl ethanoate; Isopentyl acetate; Pear oil; 3-Methyl-1-butyl acetate; 3-Methylbutyl acetate; CH3C(O)O(CH2)2CH(CH3)2; Isopentyl ethanoate; 3-Methyl-1-butanol acetate; 3-Methylbutyl ethanoate; Acetic acid, isopentyl ester; 2-Methylbutyl ethanoate; Isoamylester kyseliny octove; i-Amyl acetate; 3-Methylbutyl ester of acetic acid; β-Methyl butyl acetate; 3-Methyl butyl ester acetic acid; Amyl acetate ester; Amyl acetate, common; Isopentyl ester acetic acid; Acetic acid, isoamyl ester; 3-Methyl-1-butanyl acetate; 3-methyl-but-1-yl acetate; 1-Butanol, 3-methyl-, 1-acetate; NSC 9260; Isopentyl alcohol, acetate pear oil; Jargonelle pear essence; 3-methyl-1-butyl acetate (isoamyl acetate)
• 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
  • Ion clustering data
  • IR Spectrum
  • References
  • Notes
• Other data available:
  • Henry's Law data
  • Mass spectrum (electron ionization)
  • Gas Chromatography
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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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

Reduced pressure boiling point

Enthalpy of vaporization

Antoine Equation Parameters

log₁₀(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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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: 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. 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

C₇H₁₅O₂⁺ +  = (C₇H₁₅O₂⁺ • )

By formula: C₇H₁₅O₂⁺ + C₇H₁₄O₂ = (C₇H₁₅O₂⁺ • C₇H₁₄O₂)

Bond type: Hydrogen bonds of the type OH-O between organics

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: 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

C₇H₁₅O₂⁺ +  = (C₇H₁₅O₂⁺ • )

By formula: C₇H₁₅O₂⁺ + C₇H₁₄O₂ = (C₇H₁₅O₂⁺ • C₇H₁₄O₂)

Bond type: Hydrogen bonds of the type OH-O between organics

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• SOLUTION (10% CCl4 FOR 3800-1330, 10% CS2 FOR 1330-400 CM^-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 2 cm^-1 resolution
• VAPOR (8 MICROLITER AT 150 C); PERKIN-ELMER 180; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 2-3 CM^-1 cm^-1 resolution

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

• gas

References

Go To: Top, Phase change data, Reaction thermochemistry data, Ion clustering data, IR Spectrum, Notes

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

Quadri and Kudchadker, 1991
Quadri, S.K.; Kudchadker, A.P., Measurement of the critical temperatures and critical pressures of some thermally stable or mildly unstable esters, ketones, and ethers, J. Chem. Thermodyn., 1991, 23, 129-34. [all data]

Brown, 1906
Brown, J.C., The critical temperature and value of ml/theta of some carbon compounds, J. Chem. Soc., Trans., 1906, 89, 311. [all data]

Verevkin and Heintz, 1999
Verevkin, Sergey P.; Heintz, Andreas, Determination of Vaporization Enthalpies of the Branched Esters from Correlation Gas Chromatography and Transpiration Methods, J. Chem. Eng. Data, 1999, 44, 6, 1240-1244, https://doi.org/10.1021/je990122a . [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Espinosa Diaz, Guetachew, et al., 1999
Espinosa Diaz, M.A.; Guetachew, T.; Landy, P.; Jose, J.; Voilley, A., Experimental and estimated saturated vapour pressures of aroma compounds, Fluid Phase Equilibria, 1999, 157, 2, 257-270, https://doi.org/10.1016/S0378-3812(99)00016-3 . [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Terres, Brinkmann, et al., 1959
Terres, E.; Brinkmann, L.; Fischer, D.; Hüllstrung, D.; Loz, W.; Weisbrod, G., Brennst.-Chem., 1959, 40, 279. [all data]

Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E., The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]

Usanovich and Dembitskii, 1959
Usanovich, M.; Dembitskii, A., Vapor Pressure of Systems of Tin Chloride with Ethers, Zh. Obshch. Khim., 1959, 29, 1771-1781. [all data]

Field, 1969
Field, F.H., Chemical Ionization Mass Spectrometry. IX. Temperature and Pressure Studies with Benzyl Acetate and t-Amyl Acetate, J. Am. Chem. Soc., 1969, 91, 11, 2827, https://doi.org/10.1021/ja01039a002 . [all data]

Notes

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• Symbols used in this document:
  

  Pc	Critical pressure
  Tboil	Boiling point
  Tc	Critical temperature
  ΔrH°	Enthalpy of reaction at standard conditions
  ΔrS°	Entropy of reaction at standard conditions
  ΔvapH	Enthalpy of vaporization
  ΔvapH°	Enthalpy of vaporization at standard conditions

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