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, 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 | CP-Sil 5 CB | Polydimethyl siloxane with 5 % Ph groups | Polydimethyl siloxane with 5 % Ph groups | CP Sil-5 CB | DB-5 |
Column length (m) | 50. | 50. | 30. | ||
Carrier gas | Nitrogen | Nitrogen | Hydrogen | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | ||
Phase thickness (μm) | 1.20 | 1.20 | 0.50 | ||
Program | 36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C | not specified | not specified | 36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C | 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (20 min) |
I | 828. | 852. | 855. | 828. | 856. |
Reference | Collin, Nizet, et al., 2012 | Robinson, Adams, et al., 2012 | Robinson, Adams, et al., 2012 | Bailly and Collin, 2010 | San-Juan, Petka, et al., 2010 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP-Sil 5 CB | CP-Sil 5 Cb | SLB-5 MS | SLB-5 MS | SE-54 |
Column length (m) | 50. | 50. | 30. | 30. | |
Carrier gas | Nitrogen | Nitrogen | Helium | Helium | Helium |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.25 | |
Phase thickness (μm) | 1.20 | 1.20 | 0.25 | 0.25 | |
Program | 36 0C 20 0C/min -> 85 0C 1 0C -> 145 0C 3 0C/min -> 250 0C | 40 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C (30 min) | 50 0C 3 0C/min -> 250 0C (1 min) 10 0C/min -> 300 0C (5 min) | not specified | not specified |
I | 828. | 831. | 847. | 849. | 855. |
Reference | Bailly, Jerkovic, et al., 2009 | Collin, Nizet, et al., 2008 | Costa, De Fina, et al., 2008 | Costa, De Fina, et al., 2008 | Frauendorfer and Schieberle, 2008 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | HP-5 | SPB-1 | SPB-1 | SE-30 |
Column length (m) | 30. | 30. | 30. | 50. | |
Carrier gas | He | ||||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Program | 40 0C (2 min) 5 0C/min -> 80 0C 7 oC/min -> 160 0C 9 0C/min -> 200 0C 20 0C/min -> 280 0C (10 min) | not specified | 40C(10min) => 2C/min => 200C(1min) => 2C/min => 250C (10min) | 70C(3min) => 4C/min => 120C => 8C/min => 250C(5min) | not specified |
I | 851. | 852. | 829. | 829. | 839. |
Reference | Zhao, Li, et al., 2008 | Zhao, Li, et al., 2008 | Bosch-Fuste, Riu-Aumatell, et al., 2007 | Díaz-Maroto, Castillo, et al., 2007 | Liu, Liang, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | CP-Sil 5 CB | CP Sil 5 CB | SE-54 | MFE-73 |
Column length (m) | 50. | 50. | 30. | ||
Carrier gas | He | Helium | He | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | ||
Phase thickness (μm) | 1.20 | 1.2 | 0.25 | ||
Program | 50C => 3C/min => 200C(10min) => 10C/min => 290C(10min) | 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 | 40C(2min) => 40C/min => 50C(2min) => 6C/min => 180C => 15C/min => 230C (10min) | not specified |
I | 844. | 828. | 828. | 845. | 856. |
Reference | Splivallo, Bossi, et al., 2007 | Bailly, Jerkovic, et al., 2006 | Bailly, Jerkovic, et al., 2006, 2 | Buettner, 2004 | Escudero, Gogorza, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5MS | SE-30 | HP-5 | HP-5MS | DB-5 |
Column length (m) | 30. | 30. | 30. | 30. | |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 1. | |
Program | 40C => 2C/min => 60C => 4C/min => 260C | not specified | 40C(1min) => 5C/min => 180C => 10C/min => 220C(2min) | 40C(5min) => 2C/min => 120C => 10C/min => 210C (30min) | 35C(4min) => 2C/min => 130C => 4C/min => 250C |
I | 856. | 840. | 854. | 851. | 849. |
Reference | Maia, Andrade, et al., 2004 | Vinogradov, 2004 | Demyttenaere, Dagher, et al., 2003 | Martí, Mestres, et al., 2003 | Qian and Reineccius, 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5MS | MFE-73 | MFE-73 | MFE-73 | Methyl Silicone |
Column length (m) | 30. | 30. | 30. | ||
Carrier gas | He | H2 | H2 | H2 | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | ||
Phase thickness (μm) | 0.25 | 0.1 | 0.1 | ||
Program | 40C(1min) => 5C/min => 220C => 10C/min => 240C(2min) | not specified | 40C(5min) => 2C/min => 120C => 10C/min => 210C(30min) | 40 C (5min) => 2C/min => 120C => 10 C/min => 210 C (30min) | not specified |
I | 854. | 856. | 856. | 856. | 838. |
Reference | Demyttenaere, Dagher, et al., 2002 | Ferreira, Ortín, et al., 2002 | Aznar, López, et al., 2001 | Ferreira, Aznar, et al., 2001 | Estrada and Gutierrez, 1999 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | OV-101 | SE-54 | DB-5 | SE-54 | SE-54 |
Column length (m) | 30. | 30. | 30. | 30. | |
Carrier gas | He | ||||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
Program | not specified | 35 0C (2 min) 40 0C/min -> 50 0C (1 min) 6 0C/min -> 230 0C | 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min) | 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min) | 35C => 40C/min => 60C (1min) => 6C/min => 250C |
I | 836. | 855. | 853. | 853. | 852. |
Reference | Licker, Acree, et al., 1998 | Reiners and Grosch, 1998 | Guth, 1997 | Guth, 1997 | Lizárraga-Guerra, Guth, et al., 1997 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary |
---|---|---|
Active phase | DB-5 | DB-5 |
Column length (m) | 50. | 50. |
Carrier gas | He | He |
Substrate | ||
Column diameter (mm) | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 |
Program | 40C (10min) => 3C/min => 95C => 10C/min => 270C (10min) | 40C (10min) => 3C/min => 95C => 10C/min => 270C (10min) |
I | 864. | 860. |
Reference | Mateo and Zumalacárregui, 1996 | Mateo and Zumalacárregui, 1996 |
Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-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.
Collin, Nizet, et al., 2012
Collin, S.; Nizet, S.; Bouuaert, T.C.; Despartures, P.-M.,
MAin odorants in Jura Flor-Sherry wines. Relative contributions of sotolon, abhexon, and theaspirane-derived compounds,
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Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D.,
Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data),
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Bailly and Collin, 2010
Bailly, S.; Collin, S.,
Fate of polyunsaturated thiols in sauternes wines through ageing
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San-Juan, Petka, et al., 2010
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Producing headspace extracts for the gas chromatography - olphactometric evaluation of wine aroma,
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Collin, Nizet, et al., 2008
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Characterization of odor-active compounds in extracts obtained by simultaneous extraction/distillation from Moroccan black olives,
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Costa, De Fina, et al., 2008
Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L.,
An investigation on the volatile composition of some Artemisia species from Iran,
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Frauendorfer and Schieberle, 2008
Frauendorfer, F.; Schieberle, P.,
Changes in key aroma compounds of criollo cocoa beans during roasting,
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Zhao, Li, et al., 2008
Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G.,
EXtraction, preparation and identification of volatile compounds in Changyu XO brandy,
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Bosch-Fuste, Riu-Aumatell, et al., 2007
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Volatile profiles of sparkling wines obtained by three extraction methods and gas chromatography-mass spectrometry (GC-MS) analysis,
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Díaz-Maroto, Castillo, et al., 2007
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Volatile composition and olfactory profile of pennyroyal (Mentha pulegium L.) plants,
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Liu, Liang, et al., 2007
Liu, F.; Liang, Y.; Cao, C.; Zhou, N.,
QSPR study of GC retention indices for saturated esters on seven stationary phases based on novel topological indices,
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Splivallo, Bossi, et al., 2007
Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P.,
Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction,
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Bailly, Jerkovic, et al., 2006
Bailly, S.; Jerkovic, V.; Collin, S.,
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Bailly, Jerkovic, et al., 2006, 2
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Aroma Extraction Dilution Analysis of Sauternes Wines. Key Role of Polyfunctional Thiols,
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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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Escudero, Gogorza, et al., 2004
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Characterization of the aroma of a wine from Maccabeo. Key role played by compounds with low odor activity values,
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Maia, Andrade, et al., 2004
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Aroma volatiles from two fruit varieties of jackfruit (Artocarpus heterophyllus Lam.),
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Vinogradov, 2004
Vinogradov, B.A.,
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Qian and Reineccius, 2003
Qian, M.; Reineccius, G.,
Potent aroma compounds in Parmigiano Reggiano cheese studied using a dynamic headspace (purge-trap) method,
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Demyttenaere, Dagher, et al., 2002
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Ferreira, V.; Ortín, N.; Escudero, A.; López, R.; Cacho, J.,
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Ferreira, Aznar, et al., 2001
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Quantitative gas chromatography-olfactometry carried out at different dilutions of an extract. Differences in the odor profiles of four high-quality spanish aged red wines,
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Estrada and Gutierrez, 1999
Estrada, E.; Gutierrez, Y.,
Modeling chromatographic parameters by a novel graph theoretical sub-structural approach,
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Reiners, J.; Grosch, W.,
Odorants of virgin olive oils with different flavor profiles,
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Guth, 1997
Guth, H.,
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Lizárraga-Guerra, Guth, et al., 1997
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Mateo, J.; Zumalacárregui, J.M.,
Volatile compounds in chorizo and their changes during ripening,
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Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
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