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, polar column, custom temperature program
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 | EC-1000 | DB-Wax | DB-Wax | DB-Wax | FFAP |
Column length (m) | 30. | 30. | 30. | 25. | |
Carrier gas | Helium | Helium | Hydrogen | Nitrogen | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.30 | |
Program | not specified | not specified | not specified | 35 0C (9 min) 5 0C/min -> 80 0C 1 0C/min -> 100 0C 16 0C/min -> 210 0C (20 min) | 36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C |
I | 1075. | 1072. | 1088. | 1067. | 1114. |
Reference | Delabre and Bendall, 9999 | Welke, Manfroi, et al., 2012 | Welke, Manfroi, et al., 2012 | Sampaio, Garruti, et al., 2011 | Bailly and Collin, 2010 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | FFAP | DB-Wax | DB-Wax | FFAP |
Column length (m) | 30. | 25. | 30. | 30. | |
Carrier gas | Hydrogen | Nitrogen | Helium | Helium | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.25 | |
Phase thickness (μm) | 0.50 | 0.30 | 0.50 | 0.25 | |
Program | 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (20 min) | 36 0C 20 0C/min -> 85 0C 1 0C -> 145 0C 3 0C/min -> 230 0C | 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (40 min) | not specified | not specified |
I | 1068. | 1114. | 1068. | 1053. | 1047. |
Reference | San-Juan, Petka, et al., 2010 | Bailly, Jerkovic, et al., 2009 | Ferreira, Juan, et al., 2009 | Zhao, Xu, et al., 2009 | Frauendorfer and Schieberle, 2008 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | BP-20 | BP-20 | BP-20 | DB-Wax | Supelcowax-10 |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | Helium | Helium | Helium | Helium | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Program | 40 0C (1 min) 2 0C/min -> 100 0C (2 min) 1.7 0C/min -> 180 0C (1 min) 25 0C/min -> 220 0C (10 min) | 40 0C (1 min) 2 0C/min -> 100 0C (2 min) 1.7 0C/min -> 180 0C (1 min) 25 0C/min -> 220 0C (10 min) | 40 0C (1 min) 2 0C/min -> 100 0C (2 min) 1.7 0C/min -> 180 0C (1 min) 25 0C/min -> 220 0C (10 min) | 50 0C 20 0C/min -> 80 0C 3 0C/min -> 230 0C | 40C(10min) => 2C/min => 200C(1min) => 2C/min => 250C (10min) |
I | 1112. | 1114. | 1114. | 1066. | 1061. |
Reference | Rodrigues, Caldera, et al., 2008 | Rodrigues, Caldera, et al., 2008 | Rodrigues, Caldera, et al., 2008 | Tao, Wenlai, et al., 2008 | Bosch-Fuste, Riu-Aumatell, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | DB-Wax | FFAP-CB | FFAP |
Column length (m) | 30. | 30. | 30. | 25. | 25. |
Carrier gas | Hydrogen | Hydrogen | He | Helium | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.30 | 0.3 |
Program | 44 0C 3 0C/min -> 170 0C 8 0C/min -> 250 0C | not specified | 50 0C (2 min) 6 0C/min -> 150 0C 8 0C/min -> 230 0C (15 min) | 36 0C 20 0C/min -> 85 0C 1 0C/min -> 1345 0C 3 0C/min -> 250 0C | 36C => 20C/min => 85C => 1C/min => 145C => 3C/min => 250C |
I | 1078. | 1060. | 1055. | 1114. | 1114. |
Reference | Gonzalez-Rios, Suarez-Quiroz, et al., 2007 | Gonzalez-Rios, Suarez-Quiroz, et al., 2007 | Tian, Zhang, et al., 2007 | Bailly, Jerkovic, et al., 2006 | Bailly, Jerkovic, et al., 2006, 2 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-FFAP | DB-FFAP | FFAP | DB-Wax | Carbowax 20M |
Column length (m) | 30. | 30. | 30. | ||
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | ||
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
Program | 35C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 10C/min=230C(10min) | 40C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 15C/min => 230C (10min) | 35C(1min) => 60C/min => 60C => 6C/min => 230C | not specified | not specified |
I | 1041. | 1041. | 1072. | 1069. | 1060. |
Reference | Buettner and Mestres, 2005 | Buettner, 2004 | Didzbalis, Ritter, et al., 2004 | Escudero, Gogorza, et al., 2004 | Vinogradov, 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | PEG-20M | CP-WAX 57CB | TRWAX | DB-Wax | FFAP |
Column length (m) | 30. | 50. | 60. | 30. | 50. |
Carrier gas | He | He | He | N2 | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.2 |
Phase thickness (μm) | 0.25 | 0.2 | 0.25 | 0.25 | 0.33 |
Program | 50C(8min) => 4C/min => 110C => 16C/min => 200C | 40C(10min) => 5C/min => 100C => 3C/min => 180C => 20C/min => 210C (10min) | not specified | 25 0C (0.5 min) 50 K/min -> 50 0C 3.5 K/min -> 150 0C 7.5 K/min -> 240 0C | 70C(1min) => 3C/min => 142C(2min) => 25C/min => 230C(5min) |
I | 1073. | 1069. | 1088. | 1059. | 1068. |
Reference | Garruti, Franco, et al., 2003 | Martí, Mestres, et al., 2003 | Torrens, 2002 | Miranda, Nogueira, et al., 2001 | Lopez, Lavilla, et al., 2000 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Cross-linked FFAP | CP-Wax 52CB | FFAP | FFAP | DB-FFAP |
Column length (m) | 50. | 50. | 50. | 25. | 30. |
Carrier gas | N2 | He | N2 | ||
Substrate | |||||
Column diameter (mm) | 0.2 | 0.25 | 0.2 | 0.32 | 0.32 |
Phase thickness (μm) | 0.33 | 0.2 | 0.33 | 0.3 | 0.25 |
Program | 70C(1min) => 3C/min => 142C (2min) => 25C/min => 230C(5min) | 30C (1.5min) => 3C/min => 120C => 10C/min => 220C (3.5min) | 70C (1min) => 3C/min => 142C (2min) => 25C/min => 230C (5min) | 35C (2min) => 40C/min => 60C(1min) => 6C/min => 230C | 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min) |
I | 1069. | 1071. | 1068. | 1065. | 1057. |
Reference | Lavilla, Puy, et al., 1999 | Jakobsen, Hansen, et al., 1998 | López, Lavilla, et al., 1998 | Reiners and Grosch, 1998 | Guth, 1997 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary |
---|---|---|
Active phase | DB-FFAP | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. |
Column length (m) | 30. | 50. |
Carrier gas | Hydrogen | |
Substrate | ||
Column diameter (mm) | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | |
Program | 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min) | not specified |
I | 1057. | 1064. |
Reference | Guth, 1997 | Waggott and Davies, 1984 |
Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Delabre and Bendall, 9999
Delabre, M.-L.; Bendall, J.F.,
Flavour ingredients from fermented dairy streams,
Expression of Multidisciplinary Flavour Sci., 9999, 375-378. [all data]
Welke, Manfroi, et al., 2012
Welke, J.E.; Manfroi, V.; Zanus, M.; Lazarotto, M.; Zini, C.A.,
Characterization of the volatile profile of Brazilian merlot wines through comprehensive two dimensional gas chromatography time-of-flight mass spectrometric detection,
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Sampaio, Garruti, et al., 2011
Sampaio, K.S.; Garruti, D.S.; Franco, M.R.B.; Janzantti, N.S.; Da Silva, M.A.AP.,
Aroma volatiles recovered in the water phase of cashew apple (Anacardium occidentale L.) juice during concentration,
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Bailly and Collin, 2010
Bailly, S.; Collin, S.,
Fate of polyunsaturated thiols in sauternes wines through ageing
in Expression of Multidisciplinary Flavour Sci., Blank, I.; Wust, M.; Yertzian, C., ed(s)., Zhaw Ed., 2010, 227-230, retrieved from https://home.zhaw.ch/tildayere/pdf/Teil58-Expression of Multidisciplinary.pdf. [all data]
San-Juan, Petka, et al., 2010
San-Juan, F.; Petka, J.; Cacho, J.; Ferreira, V.; Escudero, A.,
Producing headspace extracts for the gas chromatography - olphactometric evaluation of wine aroma,
Food Chemistry, 2010, 123, 1, 188-195, https://doi.org/10.1016/j.foodchem.2010.03.129
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Bailly, Jerkovic, et al., 2009
Bailly, S.; Jerkovic, V.; Meuree, A.; Timmermans, A.; Collin, S.,
Fate of key odorants in Sauternes wines through aging,
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Ferreira, Juan, et al., 2009
Ferreira, V.; Juan, F.S.; Escudero, A.; Cullere, L.; Fernandez-Zurbano, P.; Saenz-Navajas, M.P.; Cacho, J.,
Modeling quality of premium Spanish red wines from gas chromatography-olfactometry data,
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Zhao, Xu, et al., 2009
Zhao, Y.; Xu, Y.; Li, J.; Fan, W.; Jiang, W.,
Profile of volatile compounds in 11 brandies by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry,
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Frauendorfer and Schieberle, 2008
Frauendorfer, F.; Schieberle, P.,
Changes in key aroma compounds of criollo cocoa beans during roasting,
J. Agric. Food Chem., 2008, 56, 21, 10244-10251, https://doi.org/10.1021/jf802098f
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Rodrigues, Caldera, et al., 2008
Rodrigues, F.; Caldera, M.; Camara, J.S.,
development of a dynamic headspace solid-phase microextraction procedure coupled to GC-qMSD for evaluation the chemical profile in alcoholic beverages,
Anal. Chim. Acta, 2008, 609, 1, 82-104, https://doi.org/10.1016/j.aca.2007.12.041
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Tao, Wenlai, et al., 2008
Tao, L.; Wenlai, F.; Yan, X.,
Characterization of volatile and semi-volatile compounds in Chinese rica wines by headspace solid phase microextraction followed by gas chromatography - mass spectrometry,
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Bosch-Fuste, Riu-Aumatell, et al., 2007
Bosch-Fuste, J.; Riu-Aumatell, M.; Guadayol, J.M.; Caixach, J.; Lopez-Tamames, E.; Buxaderas, S.,
Volatile profiles of sparkling wines obtained by three extraction methods and gas chromatography-mass spectrometry (GC-MS) analysis,
Food Chem., 2007, 105, 1, 428-435, https://doi.org/10.1016/j.foodchem.2006.12.053
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Gonzalez-Rios, Suarez-Quiroz, et al., 2007
Gonzalez-Rios, O.; Suarez-Quiroz, M.L.; Boulanger, R.; Barel, M.; Guyot, B.; Guiraud, J.-P.; Schorr-Galindo, S.,
Impact of ecological post-harvest processing of coffee aroma: II Roasted coffee.,
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Tian, Zhang, et al., 2007
Tian, Y.; Zhang, X.; Huang, T.; Zou, K.; Zhou, J.,
Research advances on the essential oils from leaves of Eucalyptus,
Food Fermentation Ind. (Chinese), 2007, 33, 10, 143-147. [all data]
Bailly, Jerkovic, et al., 2006
Bailly, S.; Jerkovic, V.; Collin, S.,
Identification of key-odorants in Sauternes wines, Identification of key-odorants in Sauternes wines, 5th International Terroir Congress, 2006, 4. [all data]
Bailly, Jerkovic, et al., 2006, 2
Bailly, S.; Jerkovic, V.; Marchand-Brynaert, J.; Collin, S.,
Aroma Extraction Dilution Analysis of Sauternes Wines. Key Role of Polyfunctional Thiols,
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Buettner and Mestres, 2005
Buettner, A.; Mestres, M.,
Investigation of the retronasal perception of strawberry aroma aftersmell depending on matrix composition,
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Buettner, 2004
Buettner, A.,
Investigation of potent odorants and afterodor development in two chardonnay wines using the Buccal Odor Screening System (BOSS),
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Didzbalis, Ritter, et al., 2004
Didzbalis, J.; Ritter, K.A.; Trail, A.C.; Plog, F.J.,
Identification of fruity/fermented odorants in high-temperature-cured roasted peanuts,
J. Agric. Food Chem., 2004, 52, 15, 4828-4833, https://doi.org/10.1021/jf0355250
. [all data]
Escudero, Gogorza, et al., 2004
Escudero, A.; Gogorza, B.; Melús, M.A.; Ortín, N.; Cacho, J.; Ferreira, V.,
Characterization of the aroma of a wine from Maccabeo. Key role played by compounds with low odor activity values,
J. Agric. Food Chem., 2004, 52, 11, 3516-3524, https://doi.org/10.1021/jf035341l
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Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Garruti, Franco, et al., 2003
Garruti, D.S.; Franco, M.R.B.; da Silva, M.A.A.P.; Janzantti, N.S.; Alves, G.L.,
Evaluation of volatile flavour compounds from cashew apple (Anacardium occidentale L) juice by the Osme gas chromatography/olfactometry technique,
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Martí, Mestres, et al., 2003
Martí, M.P.; Mestres, M.; Sala, C.; Busto, O.; Guasch, J.,
Solid-phase microextraction and gas chromatography olfactometry analysis of successively diluted samples. A new approach of the aroma extract dilution analysis applied to the characterization of wine aroma,
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Torrens, 2002
Torrens, J.,
El análisis del aroma aplicado al control de calidad del cava [CS2002 Análisis sensorial (vino)], 2002, retrieved from http://www.percepnet.com/documenta/CS0203.pdf. [all data]
Miranda, Nogueira, et al., 2001
Miranda, E.J.F.; Nogueira, R.I.; Pontes, S.M.; Rezende, C.M.,
Odour-active compounds of banana passa identified by aroma extract dilution analysis,
Flavour Fragr. J., 2001, 16, 4, 281-285, https://doi.org/10.1002/ffj.997
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Lopez, Lavilla, et al., 2000
Lopez, M.L.; Lavilla, M.T.; Recasens, I.; Graell, J.; Vendrell, M.,
Changes in aroma quality of 'Golden Delicious' apples after storage at different oxygen and carbon dioxide concentrations,
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Lavilla, Puy, et al., 1999
Lavilla, T.; Puy, J.; López, M.L.; Recasens, I.; Vendrell, M.,
Relationships between volatile production, fruit quality, and sensory evaluation in Granny Smith apples stored in different controlled-atmosphere treatments by means of multivariate analysis,
J. Agric. Food Chem., 1999, 47, 9, 3791-3803, https://doi.org/10.1021/jf990066h
. [all data]
Jakobsen, Hansen, et al., 1998
Jakobsen, H.B.; Hansen, M.; Christensen, M.R.; Brockhoff, P.B.; Olsen, C.E.,
Aroma volatiles of blanched green peas (Pisum sativum L.),
J. Agric. Food Chem., 1998, 46, 9, 3727-3734, https://doi.org/10.1021/jf980026y
. [all data]
López, Lavilla, et al., 1998
López, M.L.; Lavilla, T.; Recasens, I.; Riba, M.; Vendrell, M.,
Influence of different oxygen and carbon dioxide concentrations during storage on production of volatile compounds by Starking delicious apples,
J. Agric. Food Chem., 1998, 46, 2, 634-643, https://doi.org/10.1021/jf9608938
. [all data]
Reiners and Grosch, 1998
Reiners, J.; Grosch, W.,
Odorants of virgin olive oils with different flavor profiles,
J. Agric. Food Chem., 1998, 46, 7, 2754-2763, https://doi.org/10.1021/jf970940b
. [all data]
Guth, 1997
Guth, H.,
Identification of character impact odorants of different white wine varieties,
J. Agric. Food Chem., 1997, 45, 8, 3022-3026, https://doi.org/10.1021/jf9608433
. [all data]
Waggott and Davies, 1984
Waggott, A.; Davies, I.W.,
Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]
Notes
Go To: Top, Normal alkane RI, polar column, custom temperature program, References
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