Propanoic acid, 2-methyl-, ethyl ester
- Formula: C6H12O2
- Molecular weight: 116.1583
- IUPAC Standard InChI: InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3
- IUPAC Standard InChIKey: WDAXFOBOLVPGLV-UHFFFAOYSA-N
- CAS Registry Number: 97-62-1
- 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. - Other names: Isobutyric acid, ethyl ester; Ethyl isobutyrate; Ethyl 2-methylpropanoate; Ethyl 2-methylpropionate; Ethyl isobutanoate; Propionic acid, 2-methyl-, ethyl ester; UN 2385; Ethyl ester of 2-methyl-propanoic acid; Ethyl methylpropanoate; 2-Methylpropanoic acid ethyl ester; Ethyl 2,2-dimethylacetate; NSC 97194; Ethyl-2-methylproanoate
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Normal alkane 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 | VF-5 MS | VF-5 MS | HP-5 MS | DB-1 | RTX-5 |
| Column length (m) | 60. | 60. | 30. | 30. | 10. |
| Carrier gas | Helium | Helium | Helium | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.25 | 0.18 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.2 |
| Tstart (C) | 30. | 30. | 50. | 30. | 40. |
| Tend (C) | 260. | 260. | 240. | 210. | 275. |
| Heat rate (K/min) | 2. | 2. | 4. | 5. | 50. |
| Initial hold (min) | 2. | 0.5 | |||
| Final hold (min) | 28. | 28. | 10. | 0.5 | |
| I | 757. | 764. | 750. | 735. | 776. |
| Reference | Leffingwell and Alford, 2011 | Leffingwell and Alford, 2011 | Pino, Marquez, et al., 2010 | Kumazawa, Itobe, et al., 2008 | Setkova, Risticevic, et al., 2007 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | DB-5 | DB-5 | DB-5 | DB-5 |
| Column length (m) | 30. | 30. | 30. | 13.5 | 30. |
| Carrier gas | He | He | N2 | He | N2 |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.25 | 1. | 1. | 0.25 | |
| Tstart (C) | 40. | 40. | 40. | 35. | 40. |
| Tend (C) | 250. | 250. | 230. | 225. | 250. |
| Heat rate (K/min) | 4. | 4. | 6. | 6. | 4. |
| Initial hold (min) | 2. | 2. | 2. | 3. | 2. |
| Final hold (min) | 5. | 15. | 15. | 5. | |
| I | 754. | 754. | 754. | 758. | 754. |
| Reference | Xu, Fan, et al., 2007 | Fan and Qian, 2006 | Fan and Qian, 2006, 2 | de Souza, Vásquez, et al., 2006 | Fan and Qian, 2005 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | SPB-5 | RTX-5 | SE-54 | OV-101 | DB-5 |
| Column length (m) | 30. | 60. | 30. | 12. | 30. |
| Carrier gas | He | Helium | N2 | H2 | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.53 | 0.25 | 0.32 | 0.25 |
| Phase thickness (μm) | 0.25 | 1.5 | 0.25 | 0.32 | 0.25 |
| Tstart (C) | 60. | 0. | 40. | 35. | 60. |
| Tend (C) | 250. | 240. | 200. | 225. | 280. |
| Heat rate (K/min) | 4. | 6. | 5. | 6. | 4. |
| Initial hold (min) | 2. | 4. | 3. | 10. | |
| Final hold (min) | 20. | 10. | 40. | ||
| I | 756. | 766. | 779. | 745. | 760. |
| Reference | Pino, Marbot, et al., 2005 | Tokitomo, Steihaus, et al., 2005 | Tura, Prenzler, et al., 2004 | Murakami, Goldstein, et al., 2003 | Pino, Marbot, et al., 2003 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | DB-5 | DB-5 | BP-5 | HP-1 |
| Column length (m) | 30. | 30. | 30. | 50. | 25. |
| Carrier gas | He | He | H2 | He | |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.20 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.5 | 1. | |
| Tstart (C) | 40. | 40. | 60. | 40. | 35. |
| Tend (C) | 290. | 290. | 245. | 190. | 250. |
| Heat rate (K/min) | 7. | 7. | 3. | 2. | 4. |
| Initial hold (min) | 3. | 5. | |||
| Final hold (min) | 20. | ||||
| I | 742. | 744. | 757. | 770. | 767. |
| Reference | Lin, Rouseff, et al., 2002 | Lin, Rouseff, et al., 2002 | Kotseridis and Baumes, 2000 | Lopez, Ferreira, et al., 1999 | Ong and Acree, 1999 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-1 | OV-101 | SE-54 | HP-5 | DB-5 |
| Column length (m) | 25. | 12. | 50. | 60. | |
| Carrier gas | He | He | |||
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.25 | |
| Phase thickness (μm) | 1.05 | 0.25 | |||
| Tstart (C) | 35. | 35. | 40. | 35. | 40. |
| Tend (C) | 250. | 225. | 300. | 200. | 200. |
| Heat rate (K/min) | 4. | 6. | 2. | 6. | 3. |
| Initial hold (min) | 3. | 2. | 2. | ||
| Final hold (min) | |||||
| I | 767. | 742. | 751. | 755. | 729. |
| Reference | Ong and Acree, 1998 | Roberts and Acree, 1996 | Weenen, Koolhaas, et al., 1996 | Larsen and Frisvad, 1995 | Shimoda, Shibamoto, et al., 1993 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-1 | DB-1 | OV-101 | SE-30 | OV-1 |
| Column length (m) | 30. | 30. | 50. | 200. | 183. |
| Carrier gas | He | He | N2 | N2 | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.28 | 0.6 | 0.762 |
| Phase thickness (μm) | 1.0 | 1.0 | |||
| Tstart (C) | 40. | 40. | 80. | 20. | 0. |
| Tend (C) | 250. | 250. | 200. | 220. | 230. |
| Heat rate (K/min) | 3. | 3. | 2. | 2. | 1. |
| Initial hold (min) | |||||
| Final hold (min) | 30. | 30. | |||
| I | 741. | 746. | 746. | 743. | 749. |
| Reference | Peppard, 1992 | Peppard, 1992 | Anker, Jurs, et al., 1990 | Dirinck, de Pooter, et al., 1981 | Schreyen, Dirinck, et al., 1979 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane 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.
Leffingwell and Alford, 2011
Leffingwell, J.; Alford, E.D.,
Volatile constituents of the giant pufball mushroom (Calvatia gigantea),
Leffingwell Rep., 2011, 4, 1-17. [all data]
Pino, Marquez, et al., 2010
Pino, J.A.; Marquez, E.; Quijano, C.E.; Castro, D.,
Volatile compounds in noni (Morinda citrifolia L.) at two ripening stages,
Ciencia e Technologia de Alimentos, 2010, 30, 1, 183-187, https://doi.org/10.1590/S0101-20612010000100028
. [all data]
Kumazawa, Itobe, et al., 2008
Kumazawa, K.; Itobe, T.; Nishimura, O.; Hamaguchi, T.,
A new approach to estimate the in-mouth release characteristics of odorants in chewing gum,
Food Science and Technology Research, 2008, 14, 3, 269-276, https://doi.org/10.3136/fstr.14.269
. [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 II: Classification of Canadian and Czech ice wines using statistical evaluation of the data,
J. Chromatogr. A, 2007, 1147, 2, 224-240, https://doi.org/10.1016/j.chroma.2007.02.052
. [all data]
Xu, Fan, et al., 2007
Xu, Y.; Fan, W.; Qian, M.C.,
Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction,
J. Agric. Food Chem., 2007, 55, 8, 3051-3057, https://doi.org/10.1021/jf0631732
. [all data]
Fan and Qian, 2006
Fan, W.; Qian, M.C.,
Characterization of Aroma Compounds of Chinese Wuliangye and Jiannanchun Liquors by Aroma Extract Dilution Analysis,
J. Agric. Food Chem., 2006, 54, 7, 2695-2704, https://doi.org/10.1021/jf052635t
. [all data]
Fan and Qian, 2006, 2
Fan, W.; Qian, M.C.,
Identification of aroma compounds in Chinese 'Yanghe Daqu' liquor by normal phase chromatography fractionation followed by gas chromatography/olfactometry,
Flavour Fragr. J., 2006, 21, 2, 333-342, https://doi.org/10.1002/ffj.1621
. [all data]
de Souza, Vásquez, et al., 2006
de Souza, M.D.C.A.; Vásquez, P.; del Mastro, N.L.; Acree, T.E.; Lavin, E.H.,
Characterization and cachaca and rum aroma,
J. Agric. Food Chem., 2006, 54, 2, 485-488, https://doi.org/10.1021/jf0511190
. [all data]
Fan and Qian, 2005
Fan, W.; Qian, M.C.,
Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese Yanghe Daqu Liquors,
J. Agric. Food Chem., 2005, 53, 20, 7931-7938, https://doi.org/10.1021/jf051011k
. [all data]
Pino, Marbot, et al., 2005
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C.,
Volatile constituents of genipap (Genipa americana L.) fruit from Cuba,
Flavour Fragr. J., 2005, 20, 6, 583-586, https://doi.org/10.1002/ffj.1491
. [all data]
Tokitomo, Steihaus, et al., 2005
Tokitomo, Y.; Steihaus, M.; Buttner, A.; Schieberle, P.,
Odor-Active Constituents in Fresh Pineapple (ananas comosus [L.] Merr.) by Quamtitative and Sensory Evaluations,
Biosci. Biotechnol, Biochem,, 2005, 69, 7, 1323-1330, https://doi.org/10.1271/bbb.69.1323
. [all data]
Tura, Prenzler, et al., 2004
Tura, D.; Prenzler, P.D.; Bedgood, D.R., Jr.; Antolovich, M.; Robards, K.,
Varietal and processing effects on the volatile profile of Australian olive oils,
Food Chem., 2004, 84, 3, 341-349, https://doi.org/10.1016/S0308-8146(03)00217-6
. [all data]
Murakami, Goldstein, et al., 2003
Murakami, A.A.; Goldstein, H.; Navarro, A.; Seabrooks, J.R.; Ryder, D.S.,
Investigation of beer flavor by gas chromatography-olfactometry,
J. Am. Soc. Brew. Chem., 2003, 61, 1, 23-32, retrieved from http://www.asbcnet.org/Journal/samplepdfs/0127-01R.pdf. [all data]
Pino, Marbot, et al., 2003
Pino, J.A.; Marbot, R.; Fuentes, V.,
Characterization of volatiles in Bullock's heart (Annona reticulata L.) fruit cultivars from Cuba,
J. Agric. Food Chem., 2003, 51, 13, 3836-3839, https://doi.org/10.1021/jf020733y
. [all data]
Lin, Rouseff, et al., 2002
Lin, J.; Rouseff, R.L.; Barros, S.; Naim, M.,
Aroma composition changes in early season grapefruit juice produced from thermal concentration,
J. Agric. Food Chem., 2002, 50, 4, 813-819, https://doi.org/10.1021/jf011154g
. [all data]
Kotseridis and Baumes, 2000
Kotseridis, Y.; Baumes, R.,
Identification of impact odorants in Bordeaux red grape juice, in the commercial yeast used for its fermentation, and in the produced wine,
J. Agric. Food Chem., 2000, 48, 2, 400-406, https://doi.org/10.1021/jf990565i
. [all data]
Lopez, Ferreira, et al., 1999
Lopez, R.; Ferreira, V.; Hernandez, P.; Cacho, J.F.,
Identification of impact odorants of young red wines made with Merlot, Cabernet Sauvignon and Grenache grape varieties: a comparative study,
J. Sci. Food Agric., 1999, 79, 11, 1461-1467, https://doi.org/10.1002/(SICI)1097-0010(199908)79:11<1461::AID-JSFA388>3.0.CO;2-K
. [all data]
Ong and Acree, 1999
Ong, P.K.C.; Acree, T.E.,
Similarities in the aroma chemistry of Gewürztraminer variety wines and lychee (Litchi chinesis Sonn.) fruit,
J. Agric. Food Chem., 1999, 47, 2, 665-670, https://doi.org/10.1021/jf980452j
. [all data]
Ong and Acree, 1998
Ong, P.K.C.; Acree, T.E.,
Gas chromatography/olfactory analysis of lychee (Litchi chinesis Sonn.),
J. Agric. Food Chem., 1998, 46, 6, 2282-2286, https://doi.org/10.1021/jf9801318
. [all data]
Roberts and Acree, 1996
Roberts, D.D.; Acree, T.E.,
Effects of heating and cream addition on fresh raspberry aroma using a retronasal aroma simulator and gas chromatography olfactometry,
J. Agric. Food Chem., 1996, 44, 12, 3919-3925, https://doi.org/10.1021/jf950701t
. [all data]
Weenen, Koolhaas, et al., 1996
Weenen, H.; Koolhaas, W.E.; Apriyantono, A.,
Sulfur-containing volatiles of durian fruits (Durio zibethinus Murr.),
J. Agric. Food Chem., 1996, 44, 10, 3291-3293, https://doi.org/10.1021/jf960191i
. [all data]
Larsen and Frisvad, 1995
Larsen, T.O.; Frisvad, J.C.,
Characterization of volatile metabolites from 47 Penicillium taxa,
Mycol. Res., 1995, 99, 10, 1153-1166, https://doi.org/10.1016/S0953-7562(09)80271-2
. [all data]
Shimoda, Shibamoto, et al., 1993
Shimoda, M.; Shibamoto, T.; Noble, A.C.,
Evaluation of heaspace volatiles of Cabernet Sauvignon wines sampled by an on-column method,
J. Agric. Food Chem., 1993, 41, 10, 1664-1668, https://doi.org/10.1021/jf00034a028
. [all data]
Peppard, 1992
Peppard, T.L.,
Volatile flavor constituents of Monstera deliciosa,
J. Agric. Food Chem., 1992, 40, 2, 257-262, https://doi.org/10.1021/jf00014a018
. [all data]
Anker, Jurs, et al., 1990
Anker, L.S.; Jurs, P.C.; Edwards, P.A.,
Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups,
Anal. Chem., 1990, 62, 24, 2676-2684, https://doi.org/10.1021/ac00223a006
. [all data]
Dirinck, de Pooter, et al., 1981
Dirinck, P.J.; de Pooter, H.L.; Willaert, G.A.; Schamp, N.M.,
Flavor quality of cultivated strawberries: the role of the sulfur compounds,
J. Agric. Food Chem., 1981, 29, 2, 316-321, https://doi.org/10.1021/jf00104a024
. [all data]
Schreyen, Dirinck, et al., 1979
Schreyen, L.; Dirinck, P.; Sandra, P.; Schamp, N.,
Flavor analysis of quince,
J. Agric. Food Chem., 1979, 27, 4, 872-876, https://doi.org/10.1021/jf60224a058
. [all data]
Notes
Go To: Top, Normal alkane 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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