Butanoic acid, 2-methyl-, ethyl ester
- Formula: C7H14O2
- Molecular weight: 130.1849
- IUPAC Standard InChI: InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3
- IUPAC Standard InChIKey: HCRBXQFHJMCTLF-UHFFFAOYSA-N
- CAS Registry Number: 7452-79-1
- 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. - Isotopologues:
- Stereoisomers:
- Other names: Butyric acid, 2-methyl-, ethyl ester; Ethyl α-methylbutyrate; Ethyl 2-methylbutanoate; Ethyl 2-methylbutyrate; 2-Methylbutanoic acid ethyl ester; NSC 1103
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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 | HP-Innowax | DB-Wax |
| Column length (m) | 60. | 30. | 30. | 30. | |
| Carrier gas | Helium | Hydrogen | Helium | Hydrogen | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | |
| Phase thickness (μm) | 0.50 | 0.25 | 0.25 | 0.50 | |
| Program | not specified | 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min) | 35 0C (9 min) 5 0C/min -> 80 0C 1 0C/min -> 100 0C 16 0C/min -> 210 0C (20 min) | 45 0C (1 min) 5 oC/min -> 170 0C 10 0C/min -> 260 0C (1 min) | 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (20 min) |
| I | 1055. | 1054. | 1048. | 1062. | 1050. |
| Reference | Delabre and Bendall, 9999 | Miyazaki, Plotto, et al., 2011 | Sampaio, Garruti, et al., 2011 | Cajka, Riddellova, et al., 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 | Supelko CO Wax | DB-Wax | FFAP | DB-Wax | DB-Wax |
| Column length (m) | 60. | 30. | 50. | 20. | 20. |
| Carrier gas | Helium | Helium | Helium | Helium | |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.20 | 0.18 | 0.18 |
| Phase thickness (μm) | 0.25 | 0.50 | 0.33 | 0.18 | 0.18 |
| Program | 40 0C (5 min) 4 0C/min -> 75 0C 5 0C/min -> 250 0C (10 min) | 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (40 min) | 70 0C (1 min) 3 0C/min -> 142 0C 5 0C/min -> 225 0C (10 min) | 35 0C (1 min) 2.9 0C/min -> 100 0C 8 0C/min -> 200 0C (5 min) | 35 0C (1 min) 2/9 0C/min -> 100 0C 8 0C/min -> 200 0C (5 min) |
| I | 1063. | 1050. | 1015. | 1038. | 1038. |
| Reference | Vekiari, Orepoulou, et al., 2010 | Ferreira, Juan, et al., 2009 | Ortiz, Echeverra, et al., 2009 | Rowan, Hunt, et al., 2009 | Rowan, Hunt, et al., 2009, 2 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | FFAP | BP-20 | DB-Wax | Supelcowax-10 |
| Column length (m) | 30. | 30. | 30. | 30. | |
| Carrier gas | Helium | Helium | Helium | Helium | He |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.25 | |
| Phase thickness (μm) | 0.50 | 0.25 | 0.25 | 0.25 | |
| Program | 40 0C 7 0C/min -> 110 0C 15 0C/min -> 250 0C (3 min) | not specified | 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 | 1067. | 1031. | 1097. | 1047. | 1055. |
| Reference | Valappil, Fan, et al., 2009 | Frauendorfer and Schieberle, 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 | HP-FFAP | FFAP | DB-FFAP | FFAP | DB-Wax |
| Column length (m) | 30. | 50. | 30. | 50. | 30. |
| Carrier gas | He | He | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.2 | 0.32 | 0.2 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.33 | 0.25 | 0.33 | 0.25 |
| Program | 35 0C (10 min) 10 0C/min -> 150 0C 20 0C/min -> 250 0C (10 min) | 70C(1min) => 3C/min => 142C => 5C/min => 225C (10min) | 35C(2min) => 40C/min => 50C(2min) => 6C/min => 180C => 10C/min => 230C(10min) | 70C(1min) => 3C/min => 142C => 5C/min => 225C(10min) | 50 0C (2 min) 6 0C/min -> 150 0C 8 0C/min -> 230 0C (15 min) |
| I | 1053. | 1059. | 1040. | 1059. | 1038. |
| Reference | Carrapiso and Garsia, 2007 | Lara, Echeverría, et al., 2007 | Lasekan, Buettner, et al., 2007 | Lopez, Villatoro, et al., 2007 | Tian, Zhang, 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 | FFAP | HP-Innowax | DB-Wax | CP-Wax 58CB |
| Column length (m) | 60. | 50. | 60. | 60. | 25. |
| Carrier gas | H2 | He | Nitrogen | He | Helium |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.2 | 0.25 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.5 | 0.33 | 0.25 | 0.25 | 0.20 |
| Program | 40C(2min) => 6C/min => 200C (15min) => 220C (20min) | 70C(1min) => 3C/min => 142C => 5C/min => 225C(10min) | 50 0C (4 min) -> 40 0C 4 0C/min -> 220 0C | 35C(5min) => 2C/min => 50C => 5C/min => 200C (5min) | 40 0C (2 min) 40 0C/min -> 60 0C (1 min) 6 0C/min -> 180 0C 10 0C/min -> 240 0C (5 min) |
| I | 1055. | 1059. | 1045. | 1054. | 1048. |
| Reference | Ferreira, Pet'ka, et al., 2006 | Lara, Graell, et al., 2006 | Quijano and Pino, 2006 | Mattheis, Fan, et al., 2005 | Tokitomo, Steihaus, et al., 2005 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-FFAP | FFAP | FFAP | DB-Wax | Carbowax 20M |
| Column length (m) | 30. | 30. | 50. | ||
| Carrier gas | He | He | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.2 | ||
| Phase thickness (μm) | 0.25 | 0.25 | 0.33 | ||
| Program | 40C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 15C/min => 230C (10min) | 35C(1min) => 60C/min => 60C => 6C/min => 230C | 70C(1min) => 3C/min => 142C => 5C/min => 225C(10min) | not specified | not specified |
| I | 1041. | 1055. | 1059. | 1050. | 1049. |
| Reference | Buettner, 2004 | Didzbalis, Ritter, et al., 2004 | Echeverría, Correa, 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 | HP-FFAP | PEG-20M | CP-WAX 57CB | FFAP | HP-Innowax |
| Column length (m) | 50. | 30. | 50. | 30. | 60. |
| Carrier gas | He | He | He | He | |
| Substrate | |||||
| Column diameter (mm) | 0.2 | 0.25 | 0.25 | 0.32 | 0.25 |
| Phase thickness (μm) | 0.33 | 0.25 | 0.2 | 0.25 | 0.25 |
| Program | 70C(1min) => 3C/min => 142C => 5C/min => 225C (10min) | 50C(8min) => 4C/min => 110C => 16C/min => 200C | 40C(10min) => 5C/min => 100C => 3C/min => 180C => 20C/min => 210C (10min) | 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 230C (10min) | 60 0C (10 min) 4 K/min -> 220 0C (10 min) 1 K/min -> 240 0C |
| I | 1059. | 1057. | 1051. | 1041. | 1063. |
| Reference | Echeverria, Fuentes, et al., 2003 | Garruti, Franco, et al., 2003 | Martí, Mestres, et al., 2003 | Buettner and Schieberle, 2001 | Gören, Demirci, et al., 2001 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | FFAP | Cross-linked FFAP | FFAP | FFAP | FFAP |
| Column length (m) | 50. | 50. | 50. | 30. | 25. |
| Carrier gas | N2 | N2 | N2 | He | |
| Substrate | |||||
| Column diameter (mm) | 0.2 | 0.2 | 0.2 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.33 | 0.33 | 0.33 | 0.25 | 0.3 |
| Program | 70C(1min) => 3C/min => 142C(2min) => 25C/min => 230C(5min) | 70C(1min) => 3C/min => 142C (2min) => 25C/min => 230C(5min) | 70C (1min) => 3C/min => 142C (2min) => 25C/min => 230C (5min) | 35C(1min) => 40C/min => 60C (1min) => 6C/min => 230C | 35C (2min) => 40C/min => 60C(1min) => 6C/min => 230C |
| I | 1061. | 1061. | 1061. | 1037. | 1046. |
| Reference | Lopez, Lavilla, et al., 2000 | Lavilla, Puy, et al., 1999 | López, Lavilla, et al., 1998 | Matsui, Guth, et al., 1998 | Reiners and Grosch, 1998 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary |
|---|---|---|---|
| Active phase | DB-FFAP | DB-FFAP | FFAP |
| Column length (m) | 30. | 30. | 30. |
| Carrier gas | He | ||
| Substrate | |||
| Column diameter (mm) | 0.32 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 |
| Program | 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min) | 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min) | 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 240C |
| I | 1055. | 1055. | 1045. |
| Reference | Guth, 1997 | Guth, 1997 | Schermann and Schieberle, 1997 |
| Comment | MSDC-RI | 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,
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Didzbalis, Ritter, et al., 2004
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Characterization of Fuji apples from different harvest dates and storage conditions from measurements of volatiles by gas chromatography and electronic nose,
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Relationships between volatile production, fruit quality and sensory evaluation of Fuji apples stored in different atmospheres by means of multivariate analysis,
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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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Buettner and Schieberle, 2001
Buettner, A.; Schieberle, P.,
Application of a comparative aroma extract dilution analysis to monitor changes in orange juice aroma compounds during processing,
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Gören, Demirci, et al., 2001
Gören, N.; Demirci, B.; Baser, K.H.C.,
Composition of the essential oils of Tanacetum spp. from Turkey,
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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
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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
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Matsui, Guth, et al., 1998
Matsui, T.; Guth, H.; Grosch, W.,
A comparative study of potent odorants in peanut, hazelnut, and pumpkin seed oils on the basis of aroma extract dilution analysis (AEDA) and gas chromatography-olfactometry of headspace samples (GCOH),
Lipid - Fett, 1998, 100, 2, 51-56, https://doi.org/10.1002/(SICI)1521-4133(199802)100:2<51::AID-LIPI51>3.0.CO;2-W
. [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
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Schermann and Schieberle, 1997
Schermann, P.; Schieberle, P.,
Evaluation of key odorants in milk chocolate and cocoa mass by aroma extract dilution analyses,
J. Agric. Food Chem., 1997, 45, 3, 867-872, https://doi.org/10.1021/jf960670h
. [all data]
Notes
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- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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