Butanoic acid, octyl ester

• Formula: C₁₂H₂₄O₂
• Molecular weight: 200.3178
• IUPAC Standard InChI: InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3 Copy

  
• IUPAC Standard InChIKey: PWLNAUNEAKQYLH-UHFFFAOYSA-N Copy
• CAS Registry Number: 110-39-4
• 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, octyl ester; n-Octyl butyrate; n-Octyl n-butyrate; Octyl butanoate; Octyl butyrate; n-Octyl butanoate
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Phase change data
  • IR Spectrum
  • 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 by: Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director

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, polar column, isothermal

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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, 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

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

Musaev, Mekhtiev, et al., 1967
Musaev; Mekhtiev; Abilova, Sint. Prevrashch. Monomernykh Soedin., 1967, 1967, 33-5. [all data]

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]

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]

Takeoka, Buttery, et al., 1992
Takeoka, G.R.; Buttery, R.G.; Flath, R.A., Volatile constituents of Asian pear (Pyrus serotina), J. Agric. Food Chem., 1992, 40, 10, 1925-1929, https://doi.org/10.1021/jf00022a040 . [all data]

Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633 . [all data]

Nath, Sarma, et al., 2002
Nath, S.C.; Sarma, K.K.; Vajezikova, I.; Leclercq, P.A., Comparison of volatile inflorescence oils and taxonomy of certain Cymbopogon taxa described as Cymbopogon flexuosus (Nees ex Steud.) Wats., Biochem. Syst. Ecol., 2002, 30, 2, 151-162, https://doi.org/10.1016/S0305-1978(01)00066-7 . [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]

Hendriks and Bruins, 1983
Hendriks, H.; Bruins, A.P., A tentative identification of components in the essential oil of Cannabis sativa L. by a combination of gas chromatography negative ion chemical ionization mass spectrometry and retention indices, Biomed. Mass Spectrom., 1983, 10, 6, 377-381, https://doi.org/10.1002/bms.1200100607 . [all data]

Fröhlich, Duque, et al., 1989
Fröhlich, O.; Duque, C.; Schreier, P., Volatile constituents of curuba (Passiflora mollissima) fruit, J. Agric. Food Chem., 1989, 37, 2, 421-425, https://doi.org/10.1021/jf00086a033 . [all data]

Kumazawa, Itobe, et al., 2008
Kumazawa, K.; Itobe, T.; Nishimura, O.; Hamaguchi, T., A new approach to estimate the in-mouth release characteristics of odorants in chewing gum, Food Science and Technology Research, 2008, 14, 3, 269-276, https://doi.org/10.3136/fstr.14.269 . [all data]

Skalicka-Wozniak, Los, et al., 2008
Skalicka-Wozniak, K.; Los, R.; Glowniak, K.; Malm, A., Variation of the volatile content of the fruits of Peucedanum alsaticum L., Acta Chromatographica, 2008, 20, 1, 119-133, https://doi.org/10.1556/AChrom.20.2008.1.10 . [all data]

Sonboli, Kanani, et al., 2007
Sonboli, A.; Kanani, M.R.; Yousefzadi, M.; Mojarrad, M., Biological activity and composition of the essential oil of Tetrataenium nephrophyllum (Apiaceae) from Iran, Natural Product Communications, 2007, 2, 12, 1249-1252. [all data]

Baser, Özek, et al., 2000
Baser, K.H.C.; Özek, T.; Demirci, B.; Kürkcüoglu, M.; Aytac, Z.; Duman, H., Composition of the essential oils of Zosima absinthifolia (Vent.) Link and Ferula elaeochytris Korovin from Turkey, Flavour Fragr. J., 2000, 15, 6, 371-372, https://doi.org/10.1002/1099-1026(200011/12)15:6<371::AID-FFJ919>3.0.CO;2-Z . [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]

Tkachenko and Zenkevich, 1993
Tkachenko, K.G.; Zenkevich, I.G., The Essential Oil of the Flowers of Heracleum antasiaticum Manden, Grown in Russia, J. Essent. Oil Res., 1993, 5, 2, 227-228. [all data]

Okumura, 1991
Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333 . [all data]

Sugisawa, Yamamoto, et al., 1989
Sugisawa, H.; Yamamoto, M.; Tamura, H.; Takagi, N., The comparison of volatile components in peel oil from four species of navel orange, Nippon Shokuhin Kogio Gakkaishi, 1989, 36, 6, 455-462, https://doi.org/10.3136/nskkk1962.36.6_455 . [all data]

Tkachenko and Zenkevich, 1987
Tkachenko, K.G.; Zenkevich, I.G., Composition of Essential Oils from Fruits of Some Species Heracleum L., Rastitel'nye Resursy (Rus.), 1987, 1, 87-91. [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]

Kafkas and Paydas, 2007
Kafkas, E.; Paydas, S., Evaluation and identification of volatile compounds of some promising strawberry genotypes using HS-SPME technique by GC-MS, World J. Agric. Sci., 2007, 3, 2, 191-195. [all data]

Ducruet, Fournier, et al., 2001
Ducruet, V.; Fournier, N.; Saillard, P.; Feigenbaum, A.; Guichard, E., Influence of packaging on the aroma stability of strawberry syrup during shelf life, J. Agric. Food Chem., 2001, 49, 5, 2290-2297, https://doi.org/10.1021/jf0012796 . [all data]

Demirci, Baser, et al., 2003
Demirci, B.; Baser, K.H.C.; Yildiz, B.; Bahcecioglu, Z., Composition of the essential oils of six endemic Salvia spp. from Turkey, Flavour Fragr. J., 2003, 18, 2, 116-121, https://doi.org/10.1002/ffj.1173 . [all data]

Notes

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• Symbols used in this document:
  

  Tboil	Boiling point
  Tfus	Fusion (melting) point

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