Butanoic acid, 3-methyl-, ethyl ester
- Formula: C7H14O2
- Molecular weight: 130.1849
- IUPAC Standard InChIKey: PPXUHEORWJQRHJ-UHFFFAOYSA-N
- CAS Registry Number: 108-64-5
- 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. - Other names: Isovaleric acid, ethyl ester; Ethyl isovalerate; Ethyl 3-methylbutanoate; Ethyl 3-methylbutyrate; 3-Methylbutanoic acid ethyl ester; (CH3)2CHCH2C(O)OC2H5; Ethyl iso-pentanoate; Butyric acid, 3-methyl-, ethyl ester; ethyl 3-methylbutanoate (ethyl isovalerate); 3-methyl butyric acid ethyl ester
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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 | Optima-5 MS | VF-5 MS | VF-5 MS | 5 % Phenyl methyl siloxane | RTX-5 |
Column length (m) | 30. | 60. | 60. | 30. | 10. |
Carrier gas | Helium | Helium | Helium | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.25 | 0.18 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 1. | 0.2 |
Tstart (C) | 35. | 30. | 30. | 40. | 40. |
Tend (C) | 250. | 260. | 260. | 250. | 275. |
Heat rate (K/min) | 10. | 2. | 2. | 7. | 50. |
Initial hold (min) | 3. | 10. | 0.5 | ||
Final hold (min) | 5. | 28. | 28. | 5. | 0.5 |
I | 854. | 844. | 859. | 856. | 858. |
Reference | Goeminne, Vandendriessche, et al., 2012 | Leffingwell and Alford, 2011 | Leffingwell and Alford, 2011 | Ramirez R. and Cava R., 2007 | Setkova, Risticevic, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | DB-5 | DB-5 | DB-5 | HP-5 |
Column length (m) | 30. | 30. | 30. | 30. | 60. |
Carrier gas | He | He | N2 | N2 | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 1. | 1. | 0.25 | 0.25 |
Tstart (C) | 40. | 40. | 40. | 40. | 30. |
Tend (C) | 250. | 250. | 230. | 250. | 260. |
Heat rate (K/min) | 4. | 4. | 6. | 4. | 2. |
Initial hold (min) | 2. | 2. | 2. | 2. | 2. |
Final hold (min) | 5. | 15. | 15. | 5. | 28. |
I | 852. | 852. | 854. | 852. | 859.3 |
Reference | Xu, Fan, et al., 2007 | Fan and Qian, 2006 | Fan and Qian, 2006, 2 | Fan and Qian, 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 | HP-5 | DB-5 | HP-5 | DB-5 | BP-5 |
Column length (m) | 30. | 30. | 60. | 30. | 50. |
Carrier gas | H2 | He | He | H2 | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 1. | 0.5 | 1. |
Tstart (C) | 40. | 40. | 40. | 60. | 40. |
Tend (C) | 280. | 230. | 240. | 245. | 190. |
Heat rate (K/min) | 3. | 6. | 3. | 3. | 2. |
Initial hold (min) | 10. | 2. | 3. | 5. | |
Final hold (min) | 10. | 5. | 20. | ||
I | 867. | 851. | 853. | 853. | 864. |
Reference | Bicalho, Pereira, et al., 2000 | Czerny and Grosch, 2000 | García, Martín, et al., 2000 | Kotseridis and Baumes, 2000 | Lopez, Ferreira, et al., 1999 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | BP-5 | HP-5 | DB-5 | DB-1 |
Column length (m) | 30. | 50. | 60. | 30. | |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.25 | |
Phase thickness (μm) | 1. | 1. | 0.25 | 1.0 | |
Tstart (C) | 40. | 40. | 35. | 40. | 40. |
Tend (C) | 200. | 190. | 200. | 200. | 250. |
Heat rate (K/min) | 3. | 2. | 6. | 3. | 3. |
Initial hold (min) | 5. | 5. | 2. | 2. | |
Final hold (min) | 30. | ||||
I | 855. | 864. | 852. | 851. | 840. |
Reference | Meynier, Novelli, et al., 1999 | Ferreira, Ardanuy, et al., 1998 | Larsen and Frisvad, 1995 | Shimoda, Shibamoto, et al., 1993 | 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 | SE-30 | OV-1 |
Column length (m) | 50. | 60. | 60. | 200. | 183. |
Carrier gas | He | He | N2 | N2 | |
Substrate | |||||
Column diameter (mm) | 0.28 | 0.32 | 0.32 | 0.6 | 0.762 |
Phase thickness (μm) | |||||
Tstart (C) | 80. | 30. | 30. | 20. | 0. |
Tend (C) | 200. | 210. | 210. | 220. | 230. |
Heat rate (K/min) | 2. | 2. | 2. | 2. | 1. |
Initial hold (min) | 4. | 4. | |||
Final hold (min) | |||||
I | 840. | 844. | 845. | 838. | 839. |
Reference | Anker, Jurs, et al., 1990 | Takeoka and Butter, 1989 | Takeoka and Butter, 1989 | Dirinck, de Pooter, et al., 1981 | Schreyen, Dirinck, et al., 1979 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | 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.
Goeminne, Vandendriessche, et al., 2012
Goeminne, P.C.; Vandendriessche, T.; Van Eldere, J.; Nicolai, B.M.; Hertog, M.L.; Dupont, L.J.,
Detection of Pseudomonas aeruginosa in sputum headspace through volatile organic compound analysis,
Respiratory Res., 2012, 13, 87, 1-9. [all data]
Leffingwell and Alford, 2011
Leffingwell, J.; Alford, E.D.,
Volatile constituents of the giant pufball mushroom (Calvatia gigantea),
Leffingwell Rep., 2011, 4, 1-17. [all data]
Ramirez R. and Cava R., 2007
Ramirez R.; Cava R.,
Volatile profiles of dry-cured meat products from three different Iberian x Duroc genotypes,
J. Agric. Food Chem., 2007, 55, 5, 1923-1931, https://doi.org/10.1021/jf062810l
. [all data]
Setkova, Risticevic, et al., 2007
Setkova, L.; Risticevic, S.; Pawliszyn, J.,
Rapid headspace solid-phase microextraction-gas chromatographic?time-of-flight mass spectrometric method for qualitative profiling of ice wine volatile fraction II: Classification of Canadian and Czech ice wines using statistical evaluation of the data,
J. Chromatogr. A, 2007, 1147, 2, 224-240, https://doi.org/10.1016/j.chroma.2007.02.052
. [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]
Fan and Qian, 2006
Fan, W.; Qian, M.C.,
Characterization of Aroma Compounds of Chinese Wuliangye and Jiannanchun Liquors by Aroma Extract Dilution Analysis,
J. Agric. Food Chem., 2006, 54, 7, 2695-2704, https://doi.org/10.1021/jf052635t
. [all data]
Fan and Qian, 2006, 2
Fan, W.; Qian, M.C.,
Identification of aroma compounds in Chinese 'Yanghe Daqu' liquor by normal phase chromatography fractionation followed by gas chromatography/olfactometry,
Flavour Fragr. J., 2006, 21, 2, 333-342, https://doi.org/10.1002/ffj.1621
. [all data]
Fan and Qian, 2005
Fan, W.; Qian, M.C.,
Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese Yanghe Daqu Liquors,
J. Agric. Food Chem., 2005, 53, 20, 7931-7938, https://doi.org/10.1021/jf051011k
. [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]
Bicalho, Pereira, et al., 2000
Bicalho, B.; Pereira, A.S.; Aquino Neto, F.R.; Pinto, A.C.; Rezende, C.M.,
Application of high-temperature gas chromatography-mass spectrometry to the investigation of glycosidically bound components related to cashew applie (Anacardium occidentale L. Var. nanum) volatiles,
J. Agric. Food Chem., 2000, 48, 4, 1167-1174, https://doi.org/10.1021/jf9909252
. [all data]
Czerny and Grosch, 2000
Czerny, M.; Grosch, W.,
Potent odorants of raw Arabica coffee. Their changes during roasting,
J. Agric. Food Chem., 2000, 48, 3, 868-872, https://doi.org/10.1021/jf990609n
. [all data]
García, Martín, et al., 2000
García, C.; Martín, A.; Timón, M.L.; Córdoba, J.J.,
Microbial populations and volatile compounds in the 'bone taint' spoilage of dry cured ham,
Lett. Appl. Microbiol., 2000, 30, 1, 61-66, https://doi.org/10.1046/j.1472-765x.2000.00663.x
. [all data]
Kotseridis and Baumes, 2000
Kotseridis, Y.; Baumes, R.,
Identification of impact odorants in Bordeaux red grape juice, in the commercial yeast used for its fermentation, and in the produced wine,
J. Agric. Food Chem., 2000, 48, 2, 400-406, https://doi.org/10.1021/jf990565i
. [all data]
Lopez, Ferreira, et al., 1999
Lopez, R.; Ferreira, V.; Hernandez, P.; Cacho, J.F.,
Identification of impact odorants of young red wines made with Merlot, Cabernet Sauvignon and Grenache grape varieties: a comparative study,
J. Sci. Food Agric., 1999, 79, 11, 1461-1467, https://doi.org/10.1002/(SICI)1097-0010(199908)79:11<1461::AID-JSFA388>3.0.CO;2-K
. [all data]
Meynier, Novelli, et al., 1999
Meynier, A.; Novelli, E.; Chissolinim, R.; Zanardi, E.; Gandemer, G.,
Volatile compounds of commercial Milano salami,
Meat Sci., 1999, 51, 2, 175-183, https://doi.org/10.1016/S0309-1740(98)00122-3
. [all data]
Ferreira, Ardanuy, et al., 1998
Ferreira, V.; Ardanuy, M.; López, R.; Cacho, J.F.,
Relationship between flavor dilution values and odor unit values in hydroalcoholic solutions: role of volatility and a practical rule for its estimation,
J. Agric. Food Chem., 1998, 46, 10, 4341-4346, https://doi.org/10.1021/jf980144l
. [all data]
Larsen and Frisvad, 1995
Larsen, T.O.; Frisvad, J.C.,
Characterization of volatile metabolites from 47 Penicillium taxa,
Mycol. Res., 1995, 99, 10, 1153-1166, https://doi.org/10.1016/S0953-7562(09)80271-2
. [all data]
Shimoda, Shibamoto, et al., 1993
Shimoda, M.; Shibamoto, T.; Noble, A.C.,
Evaluation of heaspace volatiles of Cabernet Sauvignon wines sampled by an on-column method,
J. Agric. Food Chem., 1993, 41, 10, 1664-1668, https://doi.org/10.1021/jf00034a028
. [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]
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]
Schreyen, Dirinck, et al., 1979
Schreyen, L.; Dirinck, P.; Sandra, P.; Schamp, N.,
Flavor analysis of quince,
J. Agric. Food Chem., 1979, 27, 4, 872-876, https://doi.org/10.1021/jf60224a058
. [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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