Butanoic acid, 2-methyl-, methyl ester
- Formula: C6H12O2
- Molecular weight: 116.1583
- IUPAC Standard InChIKey: OCWLYWIFNDCWRZ-UHFFFAOYSA-N
- 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:
- Isotopologues:
- 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)
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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
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | DB-5 MS | DB-5 | HP-5 | HP-5 |
Column length (m) | 60. | 30. | 30. | 30. | 60. |
Carrier gas | Helium | Helium | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 40. | 40. | 50. | 30. | |
Tend (C) | 240. | 250. | 250. | 300. | 260. |
Heat rate (K/min) | 6. | 4. | 4. | 5. | 2. |
Initial hold (min) | 2. | 2. | 5. | 2. | |
Final hold (min) | 5. | 2. | 5. | 5. | 28. |
I | 776. | 764. | 777. | 772. | 781.7 |
Reference | Mallia, Escher, et al., 2009 | Su, Wang, et al., 2009 | Xu, Fan, et al., 2007 | Figuérédo, Cabassu, et al., 2005 | Leffingwell and Alford, 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | RTX-5 | HP-5 | HP-5 | HP-5 | HP-5 |
Column length (m) | 60. | 30. | 30. | 30. | 25. |
Carrier gas | Helium | Helium | Helium | Helium | He |
Substrate | |||||
Column diameter (mm) | 0.53 | 0.32 | 0.32 | 0.32 | 0.2 |
Phase thickness (μm) | 1.5 | 0.25 | 0.25 | 0.25 | 0.33 |
Tstart (C) | 0. | 40. | 40. | 40. | 40. |
Tend (C) | 240. | 250. | 250. | 250. | 190. |
Heat rate (K/min) | 6. | 5. | 5. | 5. | 4. |
Initial hold (min) | 2. | 2. | 2. | ||
Final hold (min) | 5. | 5. | 5. | 5. | |
I | 785. | 770. | 771. | 771. | 742. |
Reference | Tokitomo, Steihaus, et al., 2005 | N/A | N/A | N/A | Azodanlou, Darbellay, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | OV-101 | RSL-200 | SE-54 | DB-1 | DB-1 |
Column length (m) | 10. | 30. | 50. | 30. | 30. |
Carrier gas | H2 | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 1.05 | 1.0 | 1.0 | |
Tstart (C) | 35. | 40. | 40. | 40. | 40. |
Tend (C) | 225. | 280. | 300. | 250. | 250. |
Heat rate (K/min) | 6. | 6. | 2. | 3. | 3. |
Initial hold (min) | 5. | 5. | |||
Final hold (min) | 5. | 30. | 30. | ||
I | 772. | 766. | 771. | 759. | 765. |
Reference | Bloss, Acree, et al., 2002 | Ngassoum, Jirovetz, et al., 2001 | Weenen, Koolhaas, et al., 1996 | Peppard, 1992 | Peppard, 1992 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | OV-101 | DB-1 | DB-1 | OV-1 | DB-1 |
Column length (m) | 50. | 60. | 60. | 50. | |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.28 | 0.32 | 0.32 | 0.32 | |
Phase thickness (μm) | |||||
Tstart (C) | 80. | 30. | 30. | 40. | 0. |
Tend (C) | 200. | 210. | 210. | 220. | 250. |
Heat rate (K/min) | 2. | 2. | 2. | 2. | 3. |
Initial hold (min) | 4. | 4. | |||
Final hold (min) | |||||
I | 765. | 768. | 768. | 765. | 774. |
Reference | Anker, Jurs, et al., 1990 | Takeoka and Butter, 1989 | Takeoka and Butter, 1989 | De Pooter, De Buyck, et al., 1986 | Habu, Flath, et al., 1985 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary |
---|---|
Active phase | SE-30 |
Column length (m) | 200. |
Carrier gas | N2 |
Substrate | |
Column diameter (mm) | 0.6 |
Phase thickness (μm) | |
Tstart (C) | 20. |
Tend (C) | 220. |
Heat rate (K/min) | 2. |
Initial hold (min) | |
Final hold (min) | |
I | 763. |
Reference | Dirinck, de Pooter, et al., 1981 |
Comment | MSDC-RI |
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
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