Propanoic acid, 2-methyl-, ethyl ester
- Formula: C6H12O2
- Molecular weight: 116.1583
- 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, 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 | CP-Sil 5 CB | Polydimethyl siloxane with 5 % Ph groups | Polydimethyl siloxane with 5 % Ph groups | HP-5 MS | CP-Sil 5 CB |
Column length (m) | 50. | 30. | 50. | ||
Carrier gas | Nitrogen | Helium | Nitrogen | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | ||
Phase thickness (μm) | 1.20 | 0.25 | 1.20 | ||
Program | 36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C | not specified | not specified | not specified | 36 0C 20 0C/min -> 85 0C 1 0C -> 145 0C 3 0C/min -> 250 0C |
I | 730. | 756. | 770. | 751. | 730. |
Reference | Collin, Nizet, et al., 2012 | Robinson, Adams, et al., 2012 | Robinson, Adams, et al., 2012 | Pino, Marquez, et al., 2010 | Bailly, Jerkovic, et al., 2009 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 MS | HP-5 | CP-Sil 5 Cb | SLB-5 MS | SLB-5 MS |
Column length (m) | 30. | 60. | 50. | 30. | 30. |
Carrier gas | Helium | Helium | Nitrogen | Helium | Helium |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 1.20 | 0.25 | 0.25 |
Program | 40 0C (3 min) 3 0C/min -> 160 0C (2 min) 8 0C/min -> 220 0C (3 min) | 30 0C (2 min) 2 0Cmin -> 60 0C 10 0C/min -> 100 0C 20 0C/min -> 140 0C 10 0C/min -> 200 0C (10 min) | 40 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C (30 min) | 50 0C 3 0C/min -> 250 0C (1 min) 10 0C/min -> 300 0C (5 min) | not specified |
I | 751. | 775. | 727. | 752. | 752. |
Reference | Fan, Lu, et al., 2009 | Rotsatschakul, Visesanguan, et al., 2009 | Collin, Nizet, et al., 2008 | Costa, De Fina, et al., 2008 | Costa, De Fina, et al., 2008 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | HP-5 | DB-5 | HP-5 | Methyl Silicone |
Column length (m) | 30. | 30. | 30. | 50. | |
Carrier gas | |||||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 1.05 | |
Program | 40 0C (2 min) 5 0C/min -> 80 0C 7 oC/min -> 160 0C 9 0C/min -> 200 0C 20 0C/min -> 280 0C (10 min) | not specified | 50C(1min) => 5C/min => 100C => 10C/min => 250C (9min) | 35 0C (10 min) 10 0C/min -> 150 0C 20 0C/min -> 250 0C (10 min) | not specified |
I | 755. | 754. | 751. | 761. | 732. |
Reference | Zhao, Li, et al., 2008 | Zhao, Li, et al., 2008 | Beaulieu and Lancaster, 2007 | Carrapiso and Garsia, 2007 | Chen and Feng, 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SE-30 | HP-5 | DB-5 | DB-5 | SE-54 |
Column length (m) | 60. | 30. | 30. | ||
Carrier gas | He | Helium | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | ||
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
Program | not specified | 50C => 3C/min => 200C(10min) => 10C/min => 290C(10min) | 50C => 5C/min => 100C => 15C/min => 250C (19C) | 40 0C (2 min) 40 0C/min -> 60 0C (2 min) 6 0C/min -> 180 0C 10 0C/min -> 240 0C (5 min) | 40C(2min) => 40C/min => 50C(2min) => 6C/min => 180C => 15C/min => 230C (10min) |
I | 732. | 755. | 751. | 752. | 751. |
Reference | Liu, Liang, et al., 2007 | Splivallo, Bossi, et al., 2007 | Beaulieu, 2005 | Tokitomo, Steihaus, et al., 2005 | Buettner, 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-5 | MFE-73 | SE-30 | HP-5MS | MFE-73 |
Column length (m) | 30. | 30. | |||
Carrier gas | He | He | H2 | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | |||
Phase thickness (μm) | 0.25 | 0.25 | |||
Program | 30C(3min) => 5C/min => 80C => 4C/min => 95C => 5C/min => 115C => 10C/min => 200C | not specified | not specified | 40C(5min) => 2C/min => 120C => 10C/min => 210C (30min) | not specified |
I | 721. | 749. | 746. | 739. | 749. |
Reference | Crook, Boylston, et al., 2004 | Escudero, Gogorza, et al., 2004 | Vinogradov, 2004 | Martí, Mestres, et al., 2003 | Ferreira, Ortín, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | SE-54 | Methyl Silicone | DB-5 | SE-54 |
Column length (m) | 30. | 30. | 30. | ||
Carrier gas | He | ||||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | ||
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
Program | 40C (6min) => 2.5C/min => 150C => 90C/min => 250C | 35C (2min) => 40C/min => 50C (2min) => 6C/min => 180C => 10C/min => 240C | not specified | 35C(1min) => 40C/min => 60C (1min) => 6C/min => 230C | 35 0C (2 min) 40 0C/min -> 50 0C (1 min) 6 0C/min -> 230 0C |
I | 721. | 754. | 745. | 758. | 757. |
Reference | Jordán, Shaw, et al., 2001 | Schieberle and Steinhaus, 2001 | Estrada and Gutierrez, 1999 | 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 | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | SE-54 | SE-54 | SE-54 | DB-5 |
Column length (m) | 30. | 30. | 30. | 30. | 50. |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 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 => 40C/min => 60C (1min) => 6C/min => 250C | 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 240C | 40C (10min) => 3C/min => 95C => 10C/min => 270C (10min) |
I | 757. | 757. | 763. | 758. | 761. |
Reference | Guth, 1997 | Guth, 1997 | Lizárraga-Guerra, Guth, et al., 1997 | Schermann and Schieberle, 1997 | Mateo and Zumalacárregui, 1996 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SE-54 | DB-1 | DB-1 | DB-1 | DB-1 |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | H2 | H2 | H2 | H2 | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.20 | 0.25 | 0.25 | 0.25 | 0.25 |
Program | 2 min at 35 0C; 35-50 0C at 40 deg/min; 5 min at 50 0C; 50 - 220 0C at 4 deg/min; | 30C (2min) => 2C/min => 150C => 4C/min => 250C | 30C (2min) => 2C/min => 150C => 4C/min => 250C | 30C (2min) => 2C/min => 150C => 4C/min => 250C | 30C (2min) => 2C/min => 150C => 4C/min => 250C |
I | 756. | 738. | 742. | 750. | 751. |
Reference | Schieberle, Ofner, et al., 1990 | Takeoka, Flath, et al., 1988 | Takeoka, Flath, et al., 1988 | Takeoka, Flath, et al., 1988 | Takeoka, Flath, et al., 1988 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-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.
Collin, Nizet, et al., 2012
Collin, S.; Nizet, S.; Bouuaert, T.C.; Despartures, P.-M.,
MAin odorants in Jura Flor-Sherry wines. Relative contributions of sotolon, abhexon, and theaspirane-derived compounds,
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Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D.,
Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data),
Am. J. Enol. Vitic., 2012, 64, 4, 467-476, https://doi.org/10.5344/ajev.2012.12023
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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
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Bailly, Jerkovic, et al., 2009
Bailly, S.; Jerkovic, V.; Meuree, A.; Timmermans, A.; Collin, S.,
Fate of key odorants in Sauternes wines through aging,
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Fan, Lu, et al., 2009
Fan, G.; Lu, W.; Yao, X.; Zhang, Y.; Wang, K.; Pan, S.,
effect of fermentation on free and bound volatile compounds of orange juice,
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Rotsatschakul, Visesanguan, et al., 2009
Rotsatschakul, P.; Visesanguan, W.; Smitinont, T.; Chaiseri, S.,
Changes in volatile compounds during fermentation of nham (Thai fermented sausage),
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Collin, Nizet, et al., 2008
Collin, S.; Nizet, S.; Muls, S.; Iraqi, R.; Bouseta, A.,
Characterization of odor-active compounds in extracts obtained by simultaneous extraction/distillation from Moroccan black olives,
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Costa, De Fina, et al., 2008
Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L.,
An investigation on the volatile composition of some Artemisia species from Iran,
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Zhao, Li, et al., 2008
Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G.,
EXtraction, preparation and identification of volatile compounds in Changyu XO brandy,
Chinese J. Chromatogr., 2008, 26, 2, 212-222, https://doi.org/10.1016/S1872-2059(08)60014-0
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Beaulieu and Lancaster, 2007
Beaulieu, J.C.; Lancaster, V.A.,
Correlating Volatile Compounds, Sensory Attributes, and Quality Parameters in Stored Fresh-Cut Cantaloupe,
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Carrapiso and Garsia, 2007
Carrapiso, A.I.; Garsia, C.,
Effect of sampling conditions on the odour-active compounds of iberian ham,
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Chen and Feng, 2007
Chen, Y.; Feng, C.,
QSPR study on gas chromatography retention index of some organic pollutants,
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Liu, Liang, et al., 2007
Liu, F.; Liang, Y.; Cao, C.; Zhou, N.,
QSPR study of GC retention indices for saturated esters on seven stationary phases based on novel topological indices,
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Splivallo, Bossi, et al., 2007
Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P.,
Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction,
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Beaulieu, 2005
Beaulieu, J.C.,
Within-Season Volatile and Quality Differences in Stored Fresh-Cut Cantaloupe Cultivars,
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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,
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Buettner, 2004
Buettner, A.,
Investigation of potent odorants and afterodor development in two chardonnay wines using the Buccal Odor Screening System (BOSS),
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Crook, Boylston, et al., 2004
Crook, L.R.; Boylston, T.D.; Glatz, B.A.,
Effect of gas environment and sorbate addition on flavor characteristics of irradiated apple cider during storage,
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Escudero, Gogorza, et al., 2004
Escudero, A.; Gogorza, B.; Melús, M.A.; Ortín, N.; Cacho, J.; Ferreira, V.,
Characterization of the aroma of a wine from Maccabeo. Key role played by compounds with low odor activity values,
J. Agric. Food Chem., 2004, 52, 11, 3516-3524, https://doi.org/10.1021/jf035341l
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Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
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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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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Jordán, Shaw, et al., 2001
Jordán, M.J.; Shaw, P.E.; Goodner, K.L.,
Volatile components in aqueous essence and fresh fruit of Cucumis melo cv. Athena (muskmelon) by GC-MS and GC-O,
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Schieberle and Steinhaus, 2001
Schieberle, P.; Steinhaus, M.,
Characterization of the odor-active constituents in fresh and processed hops (variety Spalter select),
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Estrada and Gutierrez, 1999
Estrada, E.; Gutierrez, Y.,
Modeling chromatographic parameters by a novel graph theoretical sub-structural approach,
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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),
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Reiners and Grosch, 1998
Reiners, J.; Grosch, W.,
Odorants of virgin olive oils with different flavor profiles,
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Guth, 1997
Guth, H.,
Identification of character impact odorants of different white wine varieties,
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Lizárraga-Guerra, Guth, et al., 1997
Lizárraga-Guerra, R.; Guth, H.; López, M.G.,
Identification of the most potent odorants in huitlacoche (Ustilago maydis) and austern pilzen (Pleurotus sp.) by aroma extract dilution analysis and static head-space samples,
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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,
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Mateo and Zumalacárregui, 1996
Mateo, J.; Zumalacárregui, J.M.,
Volatile compounds in chorizo and their changes during ripening,
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Schieberle, Ofner, et al., 1990
Schieberle, P.; Ofner, S.; Grosch, W.,
Evaluation of Potent Odorants in Cucumbers (Cucumis sativus) and Muskmelons (Cucumis melo) by Aroma Extract Dilution Analysis,
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Takeoka, Flath, et al., 1988
Takeoka, G.R.; Flath, R.A.; Güntert, M.; Jennings, W.,
Nectarine volatiles: vacuum steam distillation versus headspace sampling,
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Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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