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, 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 | EC-1000 | DB-Wax | DB-Wax | FFAP | Supelcowax-10 |
Column length (m) | 30. | 30. | 30. | ||
Carrier gas | Helium | Helium | Helium | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | ||
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
Program | not specified | not specified | not specified | not specified | 35C(8min) => 6C/min => 60C => 4C/min => 160C => 20C/min => 200C(1min) |
I | 935. | 955. | 960. | 937. | 960. |
Reference | Delabre and Bendall, 9999 | Welke, Manfroi, et al., 2012 | Welke, Manfroi, et al., 2012 | Frauendorfer and Schieberle, 2008 | Berard, Bianchi, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Supelcowax-10 | HP-FFAP | DB-Wax | CP-Wax 58CB | DB-FFAP |
Column length (m) | 30. | 30. | 30. | 25. | 30. |
Carrier gas | He | He | Helium | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.20 | 0.25 |
Program | 35C(8min) => 6C/min => 60C => 4C/min => 160C => 20C/min => 200C(1min) | 35 0C (10 min) 10 0C/min -> 150 0C 20 0C/min -> 250 0C (10 min) | 50 0C (2 min) 6 0C/min -> 150 0C 8 0C/min -> 230 0C (15 min) | 40 0C (2 min) 40 0C/min -> 60 0C (1 min) 6 0C/min -> 180 0C 10 0C/min -> 240 0C (5 min) | 40C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 15C/min => 230C (10min) |
I | 969. | 972. | 959. | 973. | 955. |
Reference | Berard, Bianchi, et al., 2007 | Carrapiso and Garsia, 2007 | Tian, Zhang, et al., 2007 | 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 | FFAP | DB-Wax | Carbowax 20M | CP-WAX 57CB | TRWAX |
Column length (m) | 30. | 50. | 60. | ||
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | ||
Phase thickness (μm) | 0.25 | 0.2 | 0.25 | ||
Program | 35C(1min) => 60C/min => 60C => 6C/min => 230C | not specified | not specified | 40C(10min) => 5C/min => 100C => 3C/min => 180C => 20C/min => 210C (10min) | not specified |
I | 969. | 975. | 956. | 960. | 990. |
Reference | Didzbalis, Ritter, et al., 2004 | Escudero, Gogorza, et al., 2004 | Vinogradov, 2004 | Martí, Mestres, et al., 2003 | Torrens, 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | FFAP | FFAP | DB-FFAP | DB-FFAP | FFAP |
Column length (m) | 30. | 25. | 30. | 30. | 30. |
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.3 | 0.25 | 0.25 | 0.25 |
Program | 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 230C (10min) | 35C (2min) => 40C/min => 60C(1min) => 6C/min => 230C | 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min) | 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min) | 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 240C |
I | 955. | 961. | 950. | 950. | 958. |
Reference | Buettner and Schieberle, 2001 | Reiners and Grosch, 1998 | Guth, 1997 | Guth, 1997 | Schermann and Schieberle, 1997 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary |
---|---|
Active phase | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. |
Column length (m) | 50. |
Carrier gas | Hydrogen |
Substrate | |
Column diameter (mm) | 0.32 |
Phase thickness (μm) | |
Program | not specified |
I | 950. |
Reference | Waggott and Davies, 1984 |
Comment | MSDC-RI |
References
Go To: Top, Normal alkane 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.
Delabre and Bendall, 9999
Delabre, M.-L.; Bendall, J.F.,
Flavour ingredients from fermented dairy streams,
Expression of Multidisciplinary Flavour Sci., 9999, 375-378. [all data]
Welke, Manfroi, et al., 2012
Welke, J.E.; Manfroi, V.; Zanus, M.; Lazarotto, M.; Zini, C.A.,
Characterization of the volatile profile of Brazilian merlot wines through comprehensive two dimensional gas chromatography time-of-flight mass spectrometric detection,
J. Chromatogr. A, 2012, 1226, 124-139, https://doi.org/10.1016/j.chroma.2012.01.002
. [all data]
Frauendorfer and Schieberle, 2008
Frauendorfer, F.; Schieberle, P.,
Changes in key aroma compounds of criollo cocoa beans during roasting,
J. Agric. Food Chem., 2008, 56, 21, 10244-10251, https://doi.org/10.1021/jf802098f
. [all data]
Berard, Bianchi, et al., 2007
Berard, J.; Bianchi, F.; Careri, M.; Chatel, A.; Mangia, A.; Musci, M.,
Characterization of the volatile fraction and of free fatty acids of Fontina Valle d'Aosta, a protected designation of origin Italian cheese,
Food Chem., 2007, 105, 1, 293-300, https://doi.org/10.1016/j.foodchem.2006.11.041
. [all data]
Carrapiso and Garsia, 2007
Carrapiso, A.I.; Garsia, C.,
Effect of sampling conditions on the odour-active compounds of iberian ham,
Cienc. Technol. Aliment., 2007, 5, 4, 287-290, https://doi.org/10.1080/11358120709487703
. [all data]
Tian, Zhang, et al., 2007
Tian, Y.; Zhang, X.; Huang, T.; Zou, K.; Zhou, J.,
Research advances on the essential oils from leaves of Eucalyptus,
Food Fermentation Ind. (Chinese), 2007, 33, 10, 143-147. [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]
Buettner, 2004
Buettner, A.,
Investigation of potent odorants and afterodor development in two chardonnay wines using the Buccal Odor Screening System (BOSS),
J. Agric. Food Chem., 2004, 52, 8, 2339-2346, https://doi.org/10.1021/jf035322b
. [all data]
Didzbalis, Ritter, et al., 2004
Didzbalis, J.; Ritter, K.A.; Trail, A.C.; Plog, F.J.,
Identification of fruity/fermented odorants in high-temperature-cured roasted peanuts,
J. Agric. Food Chem., 2004, 52, 15, 4828-4833, https://doi.org/10.1021/jf0355250
. [all data]
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
. [all data]
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,
J. Agric. Food Chem., 2003, 51, 27, 7861-7865, https://doi.org/10.1021/jf0345604
. [all data]
Torrens, 2002
Torrens, J.,
El análisis del aroma aplicado al control de calidad del cava [CS2002 Análisis sensorial (vino)], 2002, retrieved from http://www.percepnet.com/documenta/CS0203.pdf. [all data]
Buettner and Schieberle, 2001
Buettner, A.; Schieberle, P.,
Application of a comparative aroma extract dilution analysis to monitor changes in orange juice aroma compounds during processing,
Am. Chem. Soc. Symp. Ser., 2001, 782, 33-45. [all data]
Reiners and Grosch, 1998
Reiners, J.; Grosch, W.,
Odorants of virgin olive oils with different flavor profiles,
J. Agric. Food Chem., 1998, 46, 7, 2754-2763, https://doi.org/10.1021/jf970940b
. [all data]
Guth, 1997
Guth, H.,
Identification of character impact odorants of different white wine varieties,
J. Agric. Food Chem., 1997, 45, 8, 3022-3026, https://doi.org/10.1021/jf9608433
. [all data]
Schermann and Schieberle, 1997
Schermann, P.; Schieberle, P.,
Evaluation of key odorants in milk chocolate and cocoa mass by aroma extract dilution analyses,
J. Agric. Food Chem., 1997, 45, 3, 867-872, https://doi.org/10.1021/jf960670h
. [all data]
Waggott and Davies, 1984
Waggott, A.; Davies, I.W.,
Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]
Notes
Go To: Top, Normal alkane RI, polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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