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, 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 | CP-Wax 57 CB | DB-Wax | DB-Wax | DB-Wax | DB-Wax |
| Column length (m) | 50. | 30. | 30. | 30. | 30. |
| Carrier gas | Hydrogen | Helium | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.20 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 35. | 40. | 30. | 40. | 40. |
| Tend (C) | 150. | 180. | 210. | 230. | 230. |
| Heat rate (K/min) | 4. | 3.5 | 5. | 4. | 4. |
| Initial hold (min) | 5. | 10. | 2. | 2. | |
| Final hold (min) | 17.5 | 30. | 5. | 15. | |
| I | 962. | 961. | 965. | 961. | 961. |
| Reference | Callejon, Morales, et al., 2008 | Caldeira, de Sousa, et al., 2008 | Kumazawa, Itobe, et al., 2008 | Xu, Fan, et al., 2007 | Fan and Qian, 2006 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | DB-Wax | DB-Wax | DB-Wax | DB-Wax |
| Column length (m) | 30. | 15. | 30. | 30. | 30. |
| Carrier gas | N2 | He | N2 | H2 | He |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.5 | 0.25 |
| Tstart (C) | 40. | 40. | 40. | 40. | 40. |
| Tend (C) | 230. | 230. | 230. | 200. | 185. |
| Heat rate (K/min) | 6. | 6. | 4. | 4. | 4. |
| Initial hold (min) | 2. | 2. | 5. | 4. | |
| Final hold (min) | 15. | 20. | 5. | 20. | |
| I | 962. | 1004. | 962. | 972. | 955. |
| Reference | Fan and Qian, 2006, 2 | Kishimoto, Wanikawa, et al., 2006 | Fan and Qian, 2005 | Culleré, Escudero, et al., 2004 | Lee and Noble, 2003 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | DB-Wax | DB-Wax | DB-Wax | DB-Wax |
| Column length (m) | 30. | 30. | 30. | 60. | 30. |
| Carrier gas | H2 | He | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.5 | 0.25 | 0.5 |
| Tstart (C) | 30. | 30. | 40. | 40. | 40. |
| Tend (C) | 250. | 250. | 200. | 220. | 240. |
| Heat rate (K/min) | 4. | 4. | 4. | 3. | 7. |
| Initial hold (min) | 1. | 1. | 5. | 10. | |
| Final hold (min) | 10. | 5. | |||
| I | 963. | 964. | 975. | 961. | 965. |
| Reference | Tanaka, Yamauchi, et al., 2003 | Tanaka, Yamauchi, et al., 2003 | Ferreira, Ortín, et al., 2002 | Hayata, Sakamoto, et al., 2002 | Lin, Rouseff, et al., 2002 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | DB-Wax | DB-Wax | DB-Wax | DB-Wax |
| Column length (m) | 60. | 30. | 30. | 60. | 30. |
| Carrier gas | He | H2 | H2 | He | H2 |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.5 | 0.5 | 0.25 | 0.5 |
| Tstart (C) | 40. | 40. | 40. | 40. | 60. |
| Tend (C) | 200. | 200. | 200. | 200. | 245. |
| Heat rate (K/min) | 2. | 4. | 4. | 2. | 3. |
| Initial hold (min) | 2. | 5. | 5. | 3. | |
| Final hold (min) | 60. | 60. | 20. | ||
| I | 957. | 965. | 965. | 954. | 929. |
| Reference | Umano, Hagi, et al., 2002 | Aznar, López, et al., 2001 | Ferreira, Aznar, et al., 2001 | Wei, Mura, et al., 2001 | Kotseridis and Baumes, 2000 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | Carbowax 20M | HP-Innowax | Carbowax 20M | Carbowax 20M | HP-Innowax |
| Column length (m) | 60. | 25. | 60. | 60. | 25. |
| Carrier gas | He | He | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.5 | 0.5 | 0.5 | ||
| Tstart (C) | 40. | 35. | 40. | 40. | 35. |
| Tend (C) | 190. | 250. | 190. | 190. | 250. |
| Heat rate (K/min) | 2. | 4. | 2. | 2. | 4. |
| Initial hold (min) | 5. | 5. | 5. | ||
| Final hold (min) | |||||
| I | 955. | 984. | 955. | 955. | 984. |
| Reference | Lopez, Ferreira, et al., 1999 | Ong and Acree, 1999 | Ferreira, Ardanuy, et al., 1998 | Ferreira, Lopez, et al., 1998 | Ong and Acree, 1998 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | Carbowax 20M | DB-Wax | DB-Wax | Carbowax 20M | Carbowax 20M |
| Column length (m) | 80. | 60. | 60. | 50. | 50. |
| Carrier gas | He | He | N2 | N2 | |
| Substrate | |||||
| Column diameter (mm) | 0.2 | 0.32 | 0.32 | 0.22 | 0.22 |
| Phase thickness (μm) | 0.25 | 0.25 | |||
| Tstart (C) | 70. | 30. | 30. | 80. | 80. |
| Tend (C) | 170. | 180. | 180. | 200. | 200. |
| Heat rate (K/min) | 2. | 2. | 2. | 3. | 3. |
| Initial hold (min) | 4. | 4. | |||
| Final hold (min) | |||||
| I | 956. | 962. | 966. | 956. | 968. |
| Reference | Anker, Jurs, et al., 1990 | Takeoka and Butter, 1989 | Takeoka and Butter, 1989 | Mihara, Tateba, et al., 1988 | Mihara, Tateba, et al., 1988 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | Carbowax 20M | Carbowax 20M | Carbowax 20M | Carbowax 20M | Carbowax 20M |
| Column length (m) | 50. | 50. | 50. | 50. | 50. |
| Carrier gas | N2 | N2 | N2 | N2 | N2 |
| Substrate | |||||
| Column diameter (mm) | 0.22 | 0.22 | 0.22 | 0.22 | 0.22 |
| Phase thickness (μm) | |||||
| Tstart (C) | 80. | 80. | 80. | 80. | 80. |
| Tend (C) | 200. | 200. | 200. | 200. | 200. |
| Heat rate (K/min) | 3. | 3. | 3. | 3. | 3. |
| Initial hold (min) | |||||
| Final hold (min) | |||||
| I | 956. | 968. | 956. | 968. | 956. |
| Reference | Mihara, Tateba, et al., 1988 | Mihara, Tateba, et al., 1988 | Mihara, Tateba, et al., 1987 | Mihara, Tateba, et al., 1987 | Mihara, Tateba, et al., 1987 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary |
|---|---|
| Active phase | Carbowax 20M |
| Column length (m) | 50. |
| Carrier gas | N2 |
| Substrate | |
| Column diameter (mm) | 0.22 |
| Phase thickness (μm) | |
| Tstart (C) | 80. |
| Tend (C) | 200. |
| Heat rate (K/min) | 3. |
| Initial hold (min) | |
| Final hold (min) | |
| I | 968. |
| Reference | Mihara, Tateba, et al., 1987 |
| Comment | MSDC-RI |
References
Go To: Top, Normal alkane RI, 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.
Callejon, Morales, et al., 2008
Callejon, R.M.; Morales, M.L.; Ferreira, A.C.S.; Troncoso, A.M.,
Defining the typical aroma of sherry vinegar: sensory and chemical approach,
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Caldeira, de Sousa, et al., 2008
Caldeira, I.; de Sousa, R.B.; Balchior, A.P.; Climaco, M.C.,
A sensory and chemical approach to the aroma of wooden aged Lourinha wine brandy,
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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
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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,
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Fan and Qian, 2006
Fan, W.; Qian, M.C.,
Characterization of Aroma Compounds of Chinese Wuliangye and Jiannanchun Liquors by Aroma Extract Dilution Analysis,
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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,
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Kishimoto, Wanikawa, et al., 2006
Kishimoto, T.; Wanikawa, A.; Kono, K.; Shibata, K.,
Comparison of the Odor-Active Compounds in Unhopped Beer and Beers Hopped with Different Hop Varieties,
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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,
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Culleré, Escudero, et al., 2004
Culleré, L.; Escudero, A.; Cacho, J.; Ferreira, V.,
Gas chromatography-olfactometry and chemical quantitative study of the aroma of six premium auality Spanish aged red wines,
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Lee and Noble, 2003
Lee, S.-J.; Noble, A.C.,
Characterization of odor-active compounds in Californian Chardonnay wines using GC-olfactometry and GC-mass spectrometry,
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Tanaka, Yamauchi, et al., 2003
Tanaka, T.; Yamauchi, T.; Katsumata, R.; Kiuchi, K.,
Comparison of volatile components in commercial Itohiki-Natto by solid phase microextraction and gas chromatography,
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Ferreira, Ortín, et al., 2002
Ferreira, V.; Ortín, N.; Escudero, A.; López, R.; Cacho, J.,
Chemical characterization of the aroma of grenache Rosé wines: aroma extract dilution analysis, quantitative determination, and sensory reconstitution studies,
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Hayata, Sakamoto, et al., 2002
Hayata, Y.; Sakamoto, T.; Kozuka, H.; Sakamoto, K.; Osajima, Y.,
Analysis of aromatic volatile compounds in 'Miyabi' melon (Cucumis melo L.) using the Porapak Q column,
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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
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Umano, Hagi, et al., 2002
Umano, K.; Hagi, Y.; Shibamoto, T.,
Volatile chemicals identified in extracts from newly hybrid citrus, dekopon (Shiranuhi mandarin Suppl. J.),
J. Agric. Food Chem., 2002, 50, 19, 5355-5359, https://doi.org/10.1021/jf0203951
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Aznar, López, et al., 2001
Aznar, M.; López, R.; Cacho, J.F.; Ferreira, V.,
Identification and quantification of impact odorants of aged red wines from Rioja. GC-olfactometry, quantitative GC-MS, and odor evaluation of HPLC fractions,
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Ferreira, Aznar, et al., 2001
Ferreira, V.; Aznar, M.; López, R.; Cacho, J.,
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,
J. Agric. Food Chem., 2001, 49, 10, 4818-4824, https://doi.org/10.1021/jf010283u
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Wei, Mura, et al., 2001
Wei, A.; Mura, K.; Shibamoto, T.,
Antioxidative activity of volatile chemicals extracted from beer,
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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,
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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,
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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,
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Ferreira, Ardanuy, et al., 1998
Ferreira, V.; Ardanuy, M.; López, R.; Cacho, J.F.,
Relationship between flavor dilution values and odor unit values in hydroalcoholic solutions: role of volatility and a practical rule for its estimation,
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Ferreira, V.; Lopez, R.; Escudero, A.; Cacho, J.F.,
The Aroma of Red Wine: Hierarchy Grenache and Nature of its Main Odorants,
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Ong and Acree, 1998
Ong, P.K.C.; Acree, T.E.,
Gas chromatography/olfactory analysis of lychee (Litchi chinesis Sonn.),
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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,
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Takeoka, G.; Butter, R.G.,
Volatile constituents of pineapple (Ananas Comosus [L.] Merr.)
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Mihara, Tateba, et al., 1988
Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K.,
The volatile components of Chinese quince (Pseudocydonia sinensis Schneid)
in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s)., Elsevier, New York, 1988, 537-550. [all data]
Mihara, Tateba, et al., 1987
Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K.,
Volatile components of Chinese quince (Pseudocydonia sinensis Schneid),
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Notes
Go To: Top, Normal alkane RI, 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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