Butanoic acid, 2-methyl-, methyl ester

• Formula: C₆H₁₂O₂
• Molecular weight: 116.1583
• IUPAC Standard InChI: InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3 Copy

  
• IUPAC Standard InChIKey: OCWLYWIFNDCWRZ-UHFFFAOYSA-N Copy
• CAS Registry Number: 868-57-5
• 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.
• Species with the same structure:
  • Butanoic acid, 2-methyl-, methyl ester
• Isotopologues:
  • methyl 2-methylbutanoate-d-9
• Other names: Butyric acid, 2-methyl-, methyl ester; Methyl α-methylbutanoate; Methyl α-methylbutyrate; Methyl 2-methylbutanoate; Methyl 2-methylbutyrate; 2-Methylbutanoic acid, methyl ester; dl-2-Methylbutyric acid methyl ester; Methyl ester of 2-methyl-butanoic acid; 2-Methylbutyric acid, methyl ester; Butyric acid, α-methyl-, methyl ester; 53955-81-0; 2-methyl(methyl butanoate)
• Information on this page:
  • Normal alkane RI, non-polar column, temperature ramp
  • References
  • Notes
• Other data available:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • Mass spectrum (electron ionization)
  • Gas Chromatography
• Options:
  • Switch to SI units

Data at NIST subscription sites:

• NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.

Normal alkane RI, non-polar column, temperature ramp

Go To: Top, References, Notes

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

References

Go To: Top, Normal alkane RI, non-polar column, temperature ramp, Notes

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

Mallia, Escher, et al., 2009
Mallia, S.; Escher, F.; Dubois, S.; Schieberle, P.; Schlichtherle-Cerny, H., Characterization and quantification of odor-active compounds in unsaturated fatty acid/conjugated linoleic acid (UFA/CLA)-enriched butter and in conventional butter during storage and induced oxidation, J. Agric. Food Chem., 2009, 57, 16, 7464-7472, https://doi.org/10.1021/jf9002158 . [all data]

Su, Wang, et al., 2009
Su, Y.; Wang, C.; Yinlong, G., Analysis of volatile compounds from Mentha hapioealyx Briq. by GC-MS based on accurate mass measurements and retention indices, Acta Chem. Sinica, 2009, 67, 6, 546-554. [all data]

Xu, Fan, et al., 2007
Xu, Y.; Fan, W.; Qian, M.C., Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction, J. Agric. Food Chem., 2007, 55, 8, 3051-3057, https://doi.org/10.1021/jf0631732 . [all data]

Figuérédo, Cabassu, et al., 2005
Figuérédo, G.; Cabassu, P.; Chalchat, J.-C.; Pasquier, B., Studies of Mediterranean oregano populations- V. Chemical composition of essential oils of oregano: Origanum syriacum L. var. bevanii (Holmes) Ietswaart, O. syriacum L. var. sinaicum (Boiss.) Ietswaart, and O. syriacum L. var. syriacum from Lebanon and Israel, Flavour Fragr. J., 2005, 20, 164-168. [all data]

Leffingwell and Alford, 2005
Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 2005, 4, 2, 899-915. [all data]

Tokitomo, Steihaus, et al., 2005
Tokitomo, Y.; Steihaus, M.; Buttner, A.; Schieberle, P., Odor-Active Constituents in Fresh Pineapple (ananas comosus [L.] Merr.) by Quamtitative and Sensory Evaluations, Biosci. Biotechnol, Biochem,, 2005, 69, 7, 1323-1330, https://doi.org/10.1271/bbb.69.1323 . [all data]

Azodanlou, Darbellay, et al., 2003
Azodanlou, R.; Darbellay, C.; Luisier, J.-L.; Villettaz, J.-C.; Amadò, R., Quality assessment of strawberries (Fragaria species), J. Agric. Food Chem., 2003, 51, 3, 715-721, https://doi.org/10.1021/jf0200467 . [all data]

Bloss, Acree, et al., 2002
Bloss, J.; Acree, T.E.; Bloss, J.M.; Hood, W.R.; Kunz, T.H., Potential use of chemical cues for colony-mate recognition in the big brown bat, Eptesicus fuscus, J. Chem. Ecol., 2002, 28, 4, 819-834, https://doi.org/10.1023/A:1015296928423 . [all data]

Ngassoum, Jirovetz, et al., 2001
Ngassoum, M.B.; Jirovetz, L.; Buchbauer, G., SPME/GC/MS analysis of headspace aroma compounds of the Cameroonian fruit Tetrapleura tetraptera (Thonn.) Taub., Eur. Food Res. Technol., 2001, 213, 1, 18-21, https://doi.org/10.1007/s002170100330 . [all data]

Weenen, Koolhaas, et al., 1996
Weenen, H.; Koolhaas, W.E.; Apriyantono, A., Sulfur-containing volatiles of durian fruits (Durio zibethinus Murr.), J. Agric. Food Chem., 1996, 44, 10, 3291-3293, https://doi.org/10.1021/jf960191i . [all data]

Peppard, 1992
Peppard, T.L., Volatile flavor constituents of Monstera deliciosa, J. Agric. Food Chem., 1992, 40, 2, 257-262, https://doi.org/10.1021/jf00014a018 . [all data]

Anker, Jurs, et al., 1990
Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 1990, 62, 24, 2676-2684, https://doi.org/10.1021/ac00223a006 . [all data]

Takeoka and Butter, 1989
Takeoka, G.; Butter, R.G., Volatile constituents of pineapple (Ananas Comosus [L.] Merr.) in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s)., American Chemical Society, Washington, DC, 1989, 223-237. [all data]

De Pooter, De Buyck, et al., 1986
De Pooter, H.L.; De Buyck, L.F.; Schamp, N.M., The Volatiles of Calamintha Nepeta Subsp. Glandulosa, Phytochemistry, 1986, 25, 3, 691-694, https://doi.org/10.1016/0031-9422(86)88025-6 . [all data]

Habu, Flath, et al., 1985
Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 1985, 33, 2, 249-254, https://doi.org/10.1021/jf00062a024 . [all data]

Dirinck, de Pooter, et al., 1981
Dirinck, P.J.; de Pooter, H.L.; Willaert, G.A.; Schamp, N.M., Flavor quality of cultivated strawberries: the role of the sulfur compounds, J. Agric. Food Chem., 1981, 29, 2, 316-321, https://doi.org/10.1021/jf00104a024 . [all data]

Notes

Go To: Top, Normal alkane RI, non-polar column, temperature ramp, References

• Symbols used in this document:
  

  Tend	Final temperature
  Tstart	Initial temperature

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
• The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
• Customer support for NIST Standard Reference Data products.