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, 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 | DB-5MS | DB-5MS | SPB-5 | DB-5 | DB-5 |
Column length (m) | 30. | 30. | 60. | 30. | 30. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 1. | 0.5 | 0.24 |
Tstart (C) | 40. | 40. | 40. | 40. | 40. |
Tend (C) | 200. | 200. | 230. | 265. | 240. |
Heat rate (K/min) | 4. | 4. | 3. | 7. | 6. |
Initial hold (min) | 1. | 1. | 2. | 2. | |
Final hold (min) | 10. | 10. | 10. | 5. | 10. |
I | 893. | 895. | 848. | 840. | 850. |
Reference | Cho, Namgung, et al., 2008 | Cho I.H., Lee S.M., et al., 2007 | Engel and Ratel, 2007 | Mahattanatawee K., Perez-Cacho P.R., et al., 2007 | Scheidig, Czerny, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | RTX-5 | DB-5 | DB-5 | DB-5MS | DB-5 |
Column length (m) | 10. | 30. | 30. | 30. | 30. |
Carrier gas | He | He | N2 | ||
Substrate | |||||
Column diameter (mm) | 0.18 | 0.32 | 0.25 | 0.25 | 0.32 |
Phase thickness (μm) | 0.2 | 0.25 | 1. | 0.25 | 1. |
Tstart (C) | 40. | 40. | 50. | 40. | 40. |
Tend (C) | 275. | 240. | 290. | 200. | 230. |
Heat rate (K/min) | 50. | 6. | 10. | 4. | 4. |
Initial hold (min) | 0.5 | 2. | 1. | 1. | 2. |
Final hold (min) | 0.5 | 10. | 10. | 10. | 10. |
I | 854. | 847. | 835. | 895. | 849. |
Reference | Setkova, Risticevic, et al., 2007 | Steinhaus and Schieberle, 2007 | Bylaite and Meyer, 2006 | Cho, Kim, et al., 2006 | Fang and Qian, 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | HP-5 | HP-5MS | ZB-5 | CP-Sil 8CB-MS |
Column length (m) | 30. | 30. | 30. | 30. | 60. |
Carrier gas | He | He | He | Helium | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.50 | 0.25 |
Tstart (C) | 50. | 50. | 60. | 40. | 40. |
Tend (C) | 250. | 250. | 250. | 265. | 280. |
Heat rate (K/min) | 4. | 4. | 4. | 7. | 4. |
Initial hold (min) | 5. | 5. | 2. | 2. | |
Final hold (min) | 15. | 15. | 20. | 5. | 5. |
I | 850. | 850. | 842. | 847. | 846. |
Reference | Mahattanatawee, Goodner, et al., 2005 | Mahattanatawee, Goodner, et al., 2005 | Pino, Mesa, et al., 2005 | Bell, 2004 | Hierro, de la Hoz, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP-Sil 8CB-MS | HP-5 | DB-5 | DB-5 | CP Sil 5 CB |
Column length (m) | 60. | 30. | 60. | 15. | 50. |
Carrier gas | N2 | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.5 | 0.4 |
Tstart (C) | 40. | 60. | 40. | 30. | 60. |
Tend (C) | 280. | 220. | 275. | 225. | 280. |
Heat rate (K/min) | 4. | 5. | 7. | 10. | 3. |
Initial hold (min) | 2. | 10. | 2. | 10. | |
Final hold (min) | 5. | 20. | 60. | ||
I | 851. | 841. | 846. | 850. | 829. |
Reference | Bruna, Hierro, et al., 2003 | Emilio Tomei, Manganelli, et al., 2003 | Valim, Rouseff, et al., 2003 | Zhou, Wintersteen, et al., 2002 | Pino and Marbot, 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | HP-5 | HP-5 | OV-101 | OV-101 |
Column length (m) | 30. | 30. | 30. | 15. | 15. |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.053 | 0.25 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 1.5 | 0.25 | |||
Tstart (C) | 0. | 50. | 35. | 35. | 35. |
Tend (C) | 230. | 200. | 280. | 250. | 250. |
Heat rate (K/min) | 6. | 4. | 5.3 | 6. | 6. |
Initial hold (min) | 1. | 3. | 3. | ||
Final hold (min) | 5. | ||||
I | 848. | 870. | 850.0 | 843. | 843. |
Reference | Rychlik and Bosset, 2001 | Shalit, Katzir, et al., 2001 | Siegmund, Derler, et al., 2001 | Chisholm, Guiher, et al., 1994 | Chisholm, Guiher, et al., 1994 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary |
---|---|
Active phase | OV-101 |
Column length (m) | 15. |
Carrier gas | |
Substrate | |
Column diameter (mm) | 0.32 |
Phase thickness (μm) | |
Tstart (C) | 35. |
Tend (C) | 250. |
Heat rate (K/min) | 6. |
Initial hold (min) | 3. |
Final hold (min) | |
I | 845. |
Reference | Chisholm, Guiher, et al., 1994 |
Comment | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz 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.
Cho, Namgung, et al., 2008
Cho, I.H.; Namgung, H.-J.; Choi, H.-K.; Kim, Y.-S.,
Volatiles and key odorants in the pileus and stipe of pine-mushroom (Tricholoma matsutake Sing.),
Food Chem., 2008, 106, 1, 71-76, https://doi.org/10.1016/j.foodchem.2007.05.047
. [all data]
Cho I.H., Lee S.M., et al., 2007
Cho I.H.; Lee S.M.; Kim S.Y.; Choi H.K.; Kim K.O.; Kim Y.S.,
Differentiation of aroma characteristics of pine-mushrooms (Tricholoma matsutake Sing.) of different grades using gas chromatography-olfactometry and sensory analysis,
J. Agric. Food Chem., 2007, 55, 6, 2323-2328, https://doi.org/10.1021/jf062702z
. [all data]
Engel and Ratel, 2007
Engel, E.; Ratel, J.,
Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication,
J. Chromatogr. A, 2007, 1154, 1-2, 331-341, https://doi.org/10.1016/j.chroma.2007.02.012
. [all data]
Mahattanatawee K., Perez-Cacho P.R., et al., 2007
Mahattanatawee K.; Perez-Cacho P.R.; Davenport T.; Rouseff R.,
Comparison of three lychee cultivar odor profiles using gas chromatography-olfactometry and gas chromatography-sulfur detection,
J. Agric. Food Chem., 2007, 55, 5, 1939-1944, https://doi.org/10.1021/jf062925p
. [all data]
Scheidig, Czerny, et al., 2007
Scheidig, C.; Czerny, M.; Schieberle, P.,
Changes in Key Odorants of Raw Coffee Beans during Storage under Defined Conditions,
J. Agric. Food Chem., 2007, 55, 14, 5768-5775, https://doi.org/10.1021/jf070488o
. [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 I. Method development and optimization,
J. Chromatogr. A, 2007, 1147, 2, 213-223, https://doi.org/10.1016/j.chroma.2007.02.058
. [all data]
Steinhaus and Schieberle, 2007
Steinhaus, P.; Schieberle, P.,
Characterization of the key aroma compounds in soy sauce using approaches of molecular sensory science,
J. Agric. Food Chem., 2007, 55, 15, 6262-6269, https://doi.org/10.1021/jf0709092
. [all data]
Bylaite and Meyer, 2006
Bylaite, E.; Meyer, A.S.,
· Characterisation of volatile aroma compounds of orange juices by three dynamic and static headspace gas chromatography techniques,
Eur. Food Res. Technol., 2006, 222, 1-2, 176-184, https://doi.org/10.1007/s00217-005-0141-8
. [all data]
Cho, Kim, et al., 2006
Cho, I.H.; Kim, S.Y.; Choi, H.-K.; Kim, Y.-S.,
Characterization of Aroma-Active Compounds in Raw and Cooked Pine-Mushrooms (Tricholoma matsutake Sing.),
J. Agric. Food Chem., 2006, 54, 17, 6332-6335, https://doi.org/10.1021/jf060824l
. [all data]
Fang and Qian, 2005
Fang, Y.; Qian, M.,
Aroma compounds in Oregon Pinot Noir wine determined by aroma extract dilution analysis (AEDA),
Flavour Fragr. J., 2005, 20, 1, 22-29, https://doi.org/10.1002/ffj.1551
. [all data]
Mahattanatawee, Goodner, et al., 2005
Mahattanatawee, K.; Goodner, K.L.; Baldwin, E.A.,
Volatile constituents and character impact compounds of selected Florida's tropical fruit,
Proc. Fla. State Hort. Soc., 2005, 118, 414-418. [all data]
Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R.,
Volatile components from mango (Mangifera indica L.) cultivars,
J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633
. [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]
Hierro, de la Hoz, et al., 2004
Hierro, E.; de la Hoz, L.; Ordóñez, J.A.,
Headspace volatile compounds from salted and occasionally smoked dried meats (cecinas) as affected by animal species,
Food Chem., 2004, 85, 4, 649-657, https://doi.org/10.1016/j.foodchem.2003.07.001
. [all data]
Bruna, Hierro, et al., 2003
Bruna, J.M.; Hierro, E.M.; de la Hoz, L.; Mottram, D.S.; Fernández, M.; Ordóñez, J.A.,
Changes in selected biochemical and sensory parameters as affected by the superficial inoculation of Penicillium camemberti on dry fermented sausages,
Int. J. Food Microbiol., 2003, 85, 1-2, 111-125, https://doi.org/10.1016/S0168-1605(02)00505-6
. [all data]
Emilio Tomei, Manganelli, et al., 2003
Emilio Tomei, P.; Manganelli, R.E.U.; Flamini, G.; Cioni, P.L.; Morelli, I.,
Composition of the essential oil of Mentha microphylla from the Gennargentu Mountains (Sardinia, Italy),
J. Agric. Food Chem., 2003, 51, 12, 3614-3617, https://doi.org/10.1021/jf026091w
. [all data]
Valim, Rouseff, et al., 2003
Valim, M.F.; Rouseff, R.L.; Lin, J.,
Gas chromatographic-olfactometric characterization of aroma compounds in two types of cashew apple nectar,
J. Agric. Food Chem., 2003, 51, 4, 1010-1015, https://doi.org/10.1021/jf025738+
. [all data]
Zhou, Wintersteen, et al., 2002
Zhou, Q.; Wintersteen, C.L.; Cadwallader, K.R.,
Identification and quantification of aroma-active components that contribute to the distinct malty flavor of buckwheat honey,
J. Agric. Food Chem., 2002, 50, 7, 2016-2021, https://doi.org/10.1021/jf011436g
. [all data]
Pino and Marbot, 2001
Pino, J.A.; Marbot, R.,
Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit,
J. Agric. Food Chem., 2001, 49, 12, 5880-5882, https://doi.org/10.1021/jf010270g
. [all data]
Rychlik and Bosset, 2001
Rychlik, M.; Bosset, J.O.,
Flavour and off-flavour compoundsof SwissGruy ere cheese. Evaluation of potent odorants,
Int. Dairy J., 2001, 11, 11-12, 895-901, https://doi.org/10.1016/S0958-6946(01)00108-X
. [all data]
Shalit, Katzir, et al., 2001
Shalit, M.; Katzir, N.; Tadmor, Y.; Larkov, O.; Burger, Y.; Shalekhet, F.; Lastochkin, E.; Ravid, U.; Amar, O.; Edelstein, M.; Karchi, Z.; Lewinsohn, E.,
Acetyl-CoA: alcohol acetyltransferase activity and aroma formation in ripening melon fruits,
J. Agric. Food Chem., 2001, 49, 2, 794-799, https://doi.org/10.1021/jf001075p
. [all data]
Siegmund, Derler, et al., 2001
Siegmund, B.; Derler, K.; Pfannhauser, W.,
Changes in the aroma of a strawberry drink during storage,
J. Agric. Food Chem., 2001, 49, 7, 3244-3252, https://doi.org/10.1021/jf010116u
. [all data]
Chisholm, Guiher, et al., 1994
Chisholm, M.G.; Guiher, L.A.; Vonah, T.M.; Beaumont, J.L.,
Comparison of some French-American hybrid wines with white Riesling using gas chromatography-olfactometry,
Am. J. Enol. Vitic, 1994, 45, 2, 201-212. [all data]
Notes
Go To: Top, Van Den Dool and Kratz 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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