Butanoic acid, 4-chloro-, methyl ester

• Formula: C₅H₉ClO₂
• Molecular weight: 136.577
• IUPAC Standard InChI: InChI=1S/C5H9ClO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3 Copy

  
• IUPAC Standard InChIKey: ZZUYIRISBMWFMV-UHFFFAOYSA-N Copy
• CAS Registry Number: 3153-37-5
• 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: Butyric acid, 4-chloro-, methyl ester; Methyl 4-chlorobutanoate; Methyl 4-chlorobutyrate; ClCH2(CH2)2C(O)OCH3; γ-Chlorobutyric acid methyl ester; Methyl ω-chlorobutyrate; 4-Chlorobutyric acid methyl ester; Methyl γ-chlorobutyrate; 4-Chlorobutanoic acid methyl ester
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• Information on this page:
  • Condensed phase thermochemistry data
  • Phase change data
  • Gas phase ion energetics data
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
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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 by: Robert L. Brown and Stephen E. Stein

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: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

Appearance energy determinations

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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Van Den Dool and Kratz 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.

Schjanberg, 1935
Schjanberg, E., Die Verbrennungswarmen und die Refraktionsdaten einiger chlorsubstituierter Fettsauren und Ester., Z. Phys. Chem. Abt. A, 1935, 172, 197-233. [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]

Howe and Williams, 1968
Howe, I.; Williams, D.H., Studies in mass spectrometry. XXX. Substituent effects in mass spectrometry. Comparison of charge localization and quasi-equilibrium theories, J. Am. Chem. Soc., 1968, 90, 5461. [all data]

Haken and Korhonen, 1985
Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVIII. Retention increments of aliphatic C₁-C₁₈ n-alkyl esters of butanoic acid and its monochloro derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 1985, 320, 2, 325-334, https://doi.org/10.1016/S0021-9673(01)90510-2 . [all data]

Haken and Korhonen, 1984
Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXIV. Studies of chlorinated methyl propanoates and butanoates on a non-polar capillary column, J. Chromatogr., 1984, 284, 474-477, https://doi.org/10.1016/S0021-9673(01)87849-3 . [all data]

Tret'yakov, 2007
Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2007. [all data]

Notes

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• Symbols used in this document:
  

  AE	Appearance energy
  Tboil	Boiling point
  ΔcH°liquid	Enthalpy of combustion of liquid at standard conditions

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