2-Propenoic acid, 3-phenyl-, ethyl ester
- Formula: C11H12O2
- Molecular weight: 176.2118
- IUPAC Standard InChI: InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+
- IUPAC Standard InChIKey: KBEBGUQPQBELIU-CMDGGOBGSA-N
- CAS Registry Number: 103-36-6
- 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. - Species with the same structure:
- Stereoisomers:
- Other names: Cinnamic acid, ethyl ester; Ethyl cinnamate; Ethyl β-phenylacrylate; Ethyl 3-phenylpropenoate; Ethyl 3-phenylacrylate; Ethyl 3-phenyl-2-propenoate; Ethyl benzylideneacetate; NSC 6773; trans-Ethyl cinnamate
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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 | DB-Wax | DB-Wax | DB-Wax | DB-Wax | DB-Wax |
| Column length (m) | 30. | 30. | 30. | 60. | 30. |
| Carrier gas | Helium | Hydrogen | Hydrogen | Helium | Hydrogen |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.50 | 0.50 | 0.50 |
| Program | not specified | 35 0C (9 min) 5 0C/min -> 80 0C 1 0C/min -> 100 0C 16 0C/min -> 210 0C (20 min) | 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (20 min) | 40 0C (3 min) 10 0C/min -> 90 0C 2 0C/min -> 230 0C (37 min) | 40 0C 2 0C/min -> 12 0C/min -> 105 0C 6 0C/min -> 220 0C (20 min) |
| I | 2118. | 2134. | 2131. | 2081. | 2167. |
| Reference | Welke, Manfroi, et al., 2012 | Sampaio, Garruti, et al., 2011 | San-Juan, Petka, et al., 2010 | Loscos, Hernandez-Orte, et al., 2009 | Prat, Trias, et al., 2009 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-FFAP | DB-Wax Etr | DB-Wax | DB-Wax | DB-FFAP |
| Column length (m) | 30. | 60. | 30. | 30. | 30. |
| Carrier gas | He | Hydrogen | He | He | |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.5 | 0.50 | 0.25 | 0.25 |
| Program | 35C(2min) => 40C/min => 50C(2min) => 6C/min => 180C => 10C/min => 230C(10min) | 40C(3min) => 10C/min => 90C => 2C/min => 230C (37min) | 60 0C (3 min) 2 0C/min -> 220 0C 3 0C/min -> 245 0C (20 min) | 50 0C (2 min) 6 0C/min -> 150 0C 8 0C/min -> 230 0C (15 min) | 40C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 15C/min => 230C (10min) |
| I | 2167. | 2081. | 2145. | 2135. | 2123. |
| Reference | Lasekan, Buettner, et al., 2007 | Loskos, Hernandez-Orte, et al., 2007 | Selli, 2007 | Tian, Zhang, et al., 2007 | Buettner, 2004 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | Carbowax 20M | CP-WAX 57CB | DB-Wax | FFAP |
| Column length (m) | 50. | 30. | 30. | ||
| Carrier gas | He | He | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | ||
| Phase thickness (μm) | 0.2 | 0.25 | 0.25 | ||
| Program | not specified | not specified | 40C(10min) => 5C/min => 100C => 3C/min => 180C => 20C/min => 210C (10min) | 25 0C (0.5 min) 50 K/min -> 50 0C 3.5 K/min -> 150 0C 7.5 K/min -> 240 0C | 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 240C |
| I | 2160. | 2095. | 2165. | 2095. | 2125. |
| Reference | Escudero, Gogorza, et al., 2004 | Vinogradov, 2004 | Martí, Mestres, et al., 2003 | Miranda, Nogueira, et al., 2001 | Schermann and Schieberle, 1997 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary |
|---|---|---|
| Active phase | FFAP | DB-Wax |
| Column length (m) | 30. | |
| Carrier gas | He | |
| Substrate | ||
| Column diameter (mm) | 0.32 | |
| Phase thickness (μm) | 0.25 | |
| Program | 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 240C | not specified |
| I | 2125. | 2173. |
| Reference | Schermann and Schieberle, 1997 | Peng, Yang, et al., 1991 |
| Comment | MSDC-RI | 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.
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]
Sampaio, Garruti, et al., 2011
Sampaio, K.S.; Garruti, D.S.; Franco, M.R.B.; Janzantti, N.S.; Da Silva, M.A.AP.,
Aroma volatiles recovered in the water phase of cashew apple (Anacardium occidentale L.) juice during concentration,
J. Sci. Food Agric., 2011, 91, 10, 1801-1809, https://doi.org/10.1002/jsfa.4385
. [all data]
San-Juan, Petka, et al., 2010
San-Juan, F.; Petka, J.; Cacho, J.; Ferreira, V.; Escudero, A.,
Producing headspace extracts for the gas chromatography - olphactometric evaluation of wine aroma,
Food Chemistry, 2010, 123, 1, 188-195, https://doi.org/10.1016/j.foodchem.2010.03.129
. [all data]
Loscos, Hernandez-Orte, et al., 2009
Loscos, N.; Hernandez-Orte, P.; Cacho, J.; Ferreira, V.,
Fate of grape flavor precursors during storage on yeast lees,
J. Agric. Food Chem., 2009, 57, 12, 5468-5479, https://doi.org/10.1021/jf804057q
. [all data]
Prat, Trias, et al., 2009
Prat, C.; Trias, R.; Cullere, L.; Escudero, A.; Antico, E.; BAneras, L.,
Off-odor compounds produced in cork by isolated bacteria and fungi: a gas chromatography - mass spectrometry and gas chromatography - olfactometry study,
J. Agric. Food Chem., 2009, 57, 16, 7473-7479, https://doi.org/10.1021/jf900723s
. [all data]
Lasekan, Buettner, et al., 2007
Lasekan, O.; Buettner, A.; Christlbauer, M.,
Investigation of important odorants of palm wine (Elaeis guineensis),
Food Chem., 2007, 105, 1, 15-23, https://doi.org/10.1016/j.foodchem.2006.12.052
. [all data]
Loskos, Hernandez-Orte, et al., 2007
Loskos, N.; Hernandez-Orte, P.; Cacho, J.; Ferreira, V.,
Release and formation of varietal aroma compounds during alcoholic fermentation from nonfloral grape odorless flavor precursors fractions,
J. Agric. Food Chem., 2007, 55, 16, 6674-6684, https://doi.org/10.1021/jf0702343
. [all data]
Selli, 2007
Selli, S.,
Volatile constituents of orange obtained from moro oranges (Citrus Sinensis L. Osbeck),
J. Food Quality, 2007, 30, 3, 330-341, https://doi.org/10.1111/j.1745-4557.2007.00124.x
. [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]
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]
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]
Miranda, Nogueira, et al., 2001
Miranda, E.J.F.; Nogueira, R.I.; Pontes, S.M.; Rezende, C.M.,
Odour-active compounds of banana passa identified by aroma extract dilution analysis,
Flavour Fragr. J., 2001, 16, 4, 281-285, https://doi.org/10.1002/ffj.997
. [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]
Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F.,
Prediction of rentention idexes. II. Structure-retention index relationship on polar columns,
J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F
. [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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