Butanoic acid, heptyl ester

• Formula: C₁₁H₂₂O₂
• Molecular weight: 186.2912
• IUPAC Standard InChI: InChI=1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3 Copy

  
• IUPAC Standard InChIKey: JPQHLIYIQARLQM-UHFFFAOYSA-N Copy
• CAS Registry Number: 5870-93-9
• 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: Butyric acid, heptyl ester; Heptyl butyrate; Heptyl butanoate; n-Heptyl n-butyrate; n-Heptyl butanoate
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• Information on this page:
  • Phase change data
  • 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos

Enthalpy of vaporization

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, polar column, isothermal

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Van Den Dool and Kratz RI, non-polar column, temperature ramp

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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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References

Go To: Top, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, Notes

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

Bilterys and Gisseleire, 1935
Bilterys, R.; Gisseleire, J., Investigations on the Congelation Temperature of Organic Compounds, Bull. Soc. Chim. Belg., 1935, 44, 567. [all data]

Gartenmeister, 1886
Gartenmeister, R., Investigation of the physical characterstics of liquid compounds: vi boiling point and specific volume of normal fatty acid esters, Justus Liebigs Ann. Chem., 1886, 233, 249-315. [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]

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]

Komárek, Hornová, et al., 1983
Komárek, K.; Hornová, L.; Horna, A.; Churácek, J., Glass capillary gas chromatography of homologous series of esters. III. Separation of alkyl halogenopropionates and halogenobutyrates on OV-101, J. Chromatogr., 1983, 262, 316-320, https://doi.org/10.1016/S0021-9673(01)88112-7 . [all data]

Zarazir, Chovin, et al., 1970
Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 1970, 3, 4, 180-195, https://doi.org/10.1007/BF02269018 . [all data]

Brat, Brillouet, et al., 2000
Brat, P.; Brillouet, J.-M.; Reynes, M.; Cogat, P.-O.; Ollé, D., Free volatile components of passion fruit puree obtained by flash vacuum-expansion, J. Agric. Food Chem., 2000, 48, 12, 6210-6214, https://doi.org/10.1021/jf000645i . [all data]

Pino, Sauri-Duch, et al., 2006
Pino, J.; Sauri-Duch, E.; Marbot, R., Changes in volatile compounds of Habanero chile pepper (Capsicum chinense Jack. cv. Habanero) at two ripening stages, Food Chem., 2006, 94, 3, 394-398, https://doi.org/10.1016/j.foodchem.2004.11.040 . [all data]

Tamura, Boonbumrung, et al., 2000
Tamura, H.; Boonbumrung, S.; Yoshizawa, T.; Varanyanond, W., Volatile components of the essential oil in the pulp of four yellow mangoes (Mangifera indica L.) in Thailand, Food Sci. Technol. Res., 2000, 6, 1, 68-73, https://doi.org/10.3136/fstr.6.68 . [all data]

Yasuda and Higuchi, 2012
Yasuda, T.; Higuchi, H., Sex pheromones of Stenotus rubrovittatus and Trigonotylus caelestialium, two mirid bugs causing pecky rice and their application to insect monitoring in Japan, Psyshe, 2012, 2012, 1-8, https://doi.org/Article ID 435640 . [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Werkhoff, Güntert, et al., 1998
Werkhoff, P.; Güntert, M.; Krammer, G.; Sommer, H.; Kaulen, J., Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits, J. Agric. Food Chem., 1998, 46, 3, 1076-1093, https://doi.org/10.1021/jf970655s . [all data]

Notes

Go To: Top, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, References

• Symbols used in this document:
  

  Tboil	Boiling point
  Tfus	Fusion (melting) point
  ΔvapH	Enthalpy of vaporization

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