Butanoic acid, 2-methyl-, ethyl ester
- Formula: C7H14O2
- Molecular weight: 130.1849
- 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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Van Den Dool and Kratz 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 | DB-Wax | DB-Wax | DB-Wax | FFAP | SOLGel-Wax |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | H2 | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.32 | 0.25 |
Phase thickness (μm) | 0.5 | 0.5 | 0.5 | 0.25 | 0.25 |
Program | 40C(5min) => 4C/min => 100C6C/min => 136C => 3C/min => 220C (10min) | 40C => 5C/min => 60C(30min) => 5C/min => 240C | 40C => 5C/min => 60C(30min) => 5C/min => 240C | 40C(2min) => 6C/min => 150C => 20C/min => 230C | 35C(5min) => 3C/min => 150C => 5C/min => 250C (10min) |
I | 1069. | 1051. | 1047. | 1049. | 1043. |
Reference | Escudero, Campo, et al., 2007 | Mehinagic, Royer, et al., 2006 | Mehinagic, Royer, et al., 2006 | Schuh and Schieberle, 2006 | Aubert, Baumann, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SOLGel-Wax | DB-Wax | CP-Wax 52CB | Stabilwax | Stabilwax |
Column length (m) | 30. | 30. | 50. | 30. | 30. |
Carrier gas | He | H2 | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.5 | 0.2 | 1. | 1. |
Program | 35C(5min) => 3C/min => 150C => 5C/min => 250C(10 min) | 40C(5min) => 4C/min => 100C => 6C/min => 200C | 33C(1.5min) => 1.5C/min => 60C(4min) => 2C/min => 100C => 8C/min => 220C(15min) | 40C(2min) => 5C/min => 100C => 4C/min => 230C (10min) | 40C(2min) => 5C/min => 100C => 4C/min => 230C (10min) |
I | 1043. | 1070. | 1045. | 1051. | 1070. |
Reference | Aubert, Baumann, et al., 2005 | Campo, Ferreira, et al., 2005 | Kaack, Christensen, et al., 2005 | Wang, Finn, et al., 2005 | Wang, Finn, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | Stabilwax | Stabilwax | DB-Wax |
Column length (m) | 30. | 60. | 30. | 30. | 30. |
Carrier gas | Helium | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.32 | 0.25 |
Phase thickness (μm) | 0.50 | 0.25 | 1. | 1. | 0.5 |
Program | not specified | 35C(0.7min) => 20C/min => 70C => 4C/min => 240C | 40C (2min) => 5C/min => 100C => 4C/min => 230C (10min) | 40C(2min) => 5C/min => 100C => 4C/min => 230C(10min) | 40C(2min) => 2C/min => 100C => 10C/min => 230C (5min) |
I | 1041. | 1035. | 1052. | 1053. | 1052. |
Reference | Bell, 2004 | Ferrari, Lablanquie, et al., 2004 | Klesk, Qian, et al., 2004 | Klesk and Qian, 2003 | Klesk and Qian, 2003, 2 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-FFAP | FFAP | DB-Wax | FFAP | FFAP |
Column length (m) | 30. | 30. | 30. | 25. | 30. |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Program | 35C(5min) => 10C/min => 150C => 20C/min => 250C(10 min) | 35C (2min) => 60C/min => 50C (2min) => 6C/min => 240C (10min) | 20C(30s) => fast => 60C => 4C/min => 220C (20min) | 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 240C | 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 230C (5min) |
I | 1053. | 1042. | 1043. | 1040. | 1045. |
Reference | Carrapiso, Ventanas, et al., 2002 | Kirchhoff and Schieberle, 2002 | Cantergiani, Brevard, et al., 2001 | Steinhaus and Schieberle, 2000 | Tairu, Hofmann, et al., 1999 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz 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.
Escudero, Campo, et al., 2007
Escudero, A.; Campo, E.; Fariña, L.; Cacho, J.; Ferreira, V.,
Analytical Characterization of the Aroma of Five Premium Red Wines. Insights into the Role of Odor Families and the Concept of Fruitiness of Wines,
J. Agric. Food Chem., 2007, 55, 11, 4501-4510, https://doi.org/10.1021/jf0636418
. [all data]
Mehinagic, Royer, et al., 2006
Mehinagic, E.; Royer, G.; Symoneaux, R.; Jourjon, F.; Prost, C.,
Characterization of Odor-Active Volatiles in Apples: Influence of Cultivars and Maturity Stage,
J. Agric. Food Chem., 2006, 54, 7, 2678-2687, https://doi.org/10.1021/jf052288n
. [all data]
Schuh and Schieberle, 2006
Schuh, C.; Schieberle, P.,
Characterization of the Key Aroma Compounds in the Beverage Prepared from Darjeeling Black Tea: Quantitative Differences between Tea Leaves and Infusion,
J. Agric. Food Chem., 2006, 54, 3, 916-924, https://doi.org/10.1021/jf052495n
. [all data]
Aubert, Baumann, et al., 2005
Aubert, C.; Baumann, S.; Arguel, H.,
Optimization of the Analysis of Flavor Volatile Compounds by Liquid-Liquid Microextraction (LLME). Application to the Aroma Analysis of Melons, Peaches, Grapes, Strawberries, and Tomatoes,
J. Agric. Food Chem., 2005, 53, 23, 8881-8895, https://doi.org/10.1021/jf0510541
. [all data]
Campo, Ferreira, et al., 2005
Campo, E.; Ferreira, V.; Escudero, A.; Cacho, J.,
Prediction of the wine sensory properties related to grape variety from dynamic-headspace gas chromatography-olfactometry data,
J. Agric. Food Chem., 2005, 53, 14, 5682-5690, https://doi.org/10.1021/jf047870a
. [all data]
Kaack, Christensen, et al., 2005
Kaack, K.; Christensen, L.P.; Hughes, M.; Eder, R.,
The relationship between sensory quality and volatile compounds in raw juice processed from elderberries ( Sambucus nigra L.),
Eur. Food Res. Technol., 2005, 221, 3-4, 244-254, https://doi.org/10.1007/s00217-005-1141-4
. [all data]
Wang, Finn, et al., 2005
Wang, Y.; Finn, C.; Qian, M.C.,
Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis,
J. Agric. Food Chem., 2005, 53, 9, 3563-3571, https://doi.org/10.1021/jf048102m
. [all data]
Bell, 2004
Bell, W.A.-M.,
Examination of Aroma Volatiles Formed from Thermal Processing of Florida Reconstituted Grapefruit Juice. A Thesis presented to the graduate school of the university of Florida in partial fulfillment of the requirements for the degree of master of science, 2004. [all data]
Ferrari, Lablanquie, et al., 2004
Ferrari, G.; Lablanquie, O.; Cantagrel, R.; Ledauphin, J.; Payot, T.; Fournier, N.; Guichard, E.,
Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation,
J. Agric. Food Chem., 2004, 52, 18, 5670-5676, https://doi.org/10.1021/jf049512d
. [all data]
Klesk, Qian, et al., 2004
Klesk, K.; Qian, M.; Martin, R.R.,
Aroma extract dilution analysis of cv. meeker (Rubus idaeus L.) red raspberries from Oregon and Washington,
J. Agric. Food Chem., 2004, 52, 16, 5155-5161, https://doi.org/10.1021/jf0498721
. [all data]
Klesk and Qian, 2003
Klesk, K.; Qian, M.,
Aroma extract dilution analysis of Cv. Marion (Rubus spp. hyb) and Cv. Evergreen (R. Iaciniatus L.) blackberries,
J. Agric. Food Chem., 2003, 51, 11, 3436-3441, https://doi.org/10.1021/jf0262209
. [all data]
Klesk and Qian, 2003, 2
Klesk, K.; Qian, M.,
Preliminary aroma comparison of Marion (Rubus spp. hyb) and Evergreen (R. laciniatus L.) blackberries by dynamic headspace/OSME technique,
J. Food Sci., 2003, 68, 2, 697-700, https://doi.org/10.1111/j.1365-2621.2003.tb05734.x
. [all data]
Carrapiso, Ventanas, et al., 2002
Carrapiso, A.I.; Ventanas, J.; García, C.,
Characterization of the most odor-active compounds of Iberian ham headspace,
J. Agric. Food Chem., 2002, 50, 7, 1996-2000, https://doi.org/10.1021/jf011094e
. [all data]
Kirchhoff and Schieberle, 2002
Kirchhoff, E.; Schieberle, P.,
Quantitation of odor-active compounds in rye flour and rye sourdough using stable isotope dilution assays,
J. Agric. Food Chem., 2002, 50, 19, 5378-5385, https://doi.org/10.1021/jf020236h
. [all data]
Cantergiani, Brevard, et al., 2001
Cantergiani, E.; Brevard, H.; Krebs, Y.; Feria-Morales, A.; Amadò, R.; Yeretzian, C.,
Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defect,
Eur. Food Res. Technol., 2001, 212, 6, 648-657, https://doi.org/10.1007/s002170100305
. [all data]
Steinhaus and Schieberle, 2000
Steinhaus, M.; Schieberle, P.,
Comparison of the most odor-active compounds in fresh and dried hop cones (Humulus lupulus L. variety Spalter Select) based on GC-olfactometry and odor dilution techniques,
J. Agric. Food Chem., 2000, 48, 5, 1776-1783, https://doi.org/10.1021/jf990514l
. [all data]
Tairu, Hofmann, et al., 1999
Tairu, A.O.; Hofmann, T.; Schieberle, P.,
Characterization of the key aroma compounds in dried fruits of the West African peppertree Xylopia aethiopica (Dunal) A. Rich (Annonaceae) using aroma extract dilution analysis,
J. Agric. Food Chem., 1999, 47, 8, 3285-3287, https://doi.org/10.1021/jf990228+
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, polar column, custom temperature program, References
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