Benzoic acid, ethyl ester
- Formula: C9H10O2
- Molecular weight: 150.1745
- IUPAC Standard InChIKey: MTZQAGJQAFMTAQ-UHFFFAOYSA-N
- CAS Registry Number: 93-89-0
- 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: Ethyl benzenecarboxylate; Ethyl benzoate; Benzoic ether; Essence of niobe; Ethylester kyseliny benzoove; 2-methoxy-1-phenyl-ethanone
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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 8 CB | DB-1 | HP-5 MS | Squalane | HP-5 |
Column length (m) | 30. | 60. | 30. | 30. | |
Carrier gas | Helium | Helium | Helium | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Program | Multi-rise program | 50 0C (5 min) 3 0C/min -> 120 0C 5 0C/min -> 250 0C (3 min) 15 0C/min -> 300 0C (20 min) | 40 0C (3 min) 3 0C/min -> 160 0C (2 min) 8 0C/min -> 220 0C (3 min) | not specified | 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) |
I | 1173. | 1151. | 1177. | 1174. | 1171. |
Reference | Di Giusto, Bessiere, et al., 2010 | Delort and Jaquier, 2009 | Fan, Lu, et al., 2009 | Chen, 2008 | Zhao, Li, 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 | CP Sil 8 CB | CP-Sil | HP-5 | SE-30 |
Column length (m) | 30. | 30. | 30. | ||
Carrier gas | He | Helium | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | ||
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
Program | not specified | 50C(3min) => 3C/min => 100C => 2.7C/min => 140C => 2.4C/min => 180C => 6C/min => 250C | 50 0C (3 min) 3 0C/min -> 100 0C 2.7 0C/min -> 140 0C 2.4 0C/min -> 180 0C 6 0C/min -> 250 0C | not specified | not specified |
I | 1175. | 1172. | 1168. | 1162. | 1154. |
Reference | Zhao, Li, et al., 2008 | Meekijjaroenroj, Bessière, et al., 2007 | Proffit, 2007 | Riu-Aumatell, Lopez-Tamames, et al., 2005 | Vinogradov, 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | HP-5 | CP Sil 5 CB | HP-5 | HP-5 |
Column length (m) | 30. | 30. | 50. | 30. | 30. |
Carrier gas | |||||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 1.2 | 0.25 | 0.25 |
Program | 40C(6min) => 2.5C/min => 150C => 90C/min => 250C | 40C(6min) => 2.5C/min => 150C => 90C/min => 250C | 36C => 20C/min => 85C => 1C/min => 145C=3C/min => 250C(30min) | 40C (6min) => 2.5C/min => 150C => 90C/min => 250C | 40C (6min) => 2.5C/min => 150C => 90C/min => 250C |
I | 1170. | 1173. | 1156. | 1170. | 1185. |
Reference | Jordán, Margaría, et al., 2003 | Jordán, Margaría, et al., 2003 | Counet, Callemien, et al., 2002 | Jordán, Margaría, et al., 2002 | Jordán, Margaría, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5MS | HP-1 | Methyl Silicone | DB-1 | OV-101 |
Column length (m) | 30. | 25. | 60. | 25. | |
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.31 | |
Phase thickness (μm) | 0.25 | ||||
Program | 40C (10min) => 3C/min => 120C => 10C/min => 250C (5min) | not specified | not specified | not specified | not specified |
I | 1170. | 1146. | 1151. | 1143. | 1154. |
Reference | Ansorena, Gimeno, et al., 2001 | Ong, Acree, et al., 1998 | Zenkevich and Tsibulskaya, 1997 | Binder and Flath, 1989 | Morales and Duque, 1987 |
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.
Di Giusto, Bessiere, et al., 2010
Di Giusto, B.; Bessiere, J.-M.; Gueroult, M.; Lim, L.B.L.; Marshall, D.J.; Hossaert-McKey, M.; Gaume, L.,
Flower-scent mimicry masks a deadly trap in the carnivorous plant Nepenthes raffesiana,
J. Ecology, 2010, 98, 4, 845-856, https://doi.org/10.1111/j.1365-2745.2010.01665.x
. [all data]
Delort and Jaquier, 2009
Delort, E.; Jaquier, A.,
Novel terpenyl esters from Australian finger lime (Citrus australasica) peel extract,
Flav. Fragr. J., 2009, 24, 3, 123-132, https://doi.org/10.1002/ffj.1922
. [all data]
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,
Flavour Fragr. J., 2009, 24, 5, 219-229, https://doi.org/10.1002/ffj.1931
. [all data]
Chen, 2008
Chen, H.-F.,
Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression,
Anal. Chim. Acta, 2008, 609, 1, 24-36, https://doi.org/10.1016/j.aca.2008.01.003
. [all data]
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
. [all data]
Meekijjaroenroj, Bessière, et al., 2007
Meekijjaroenroj, A.; Bessière, J.-M.; Anstett, M.-C.,
Chemistry of floral scents in four Licuala species (Arecaceae),
Flavour Fragr. J., 2007, 22, 4, 300-310, https://doi.org/10.1002/ffj.1797
. [all data]
Proffit, 2007
Proffit, M.,
Mediation chimique et structuration des communautes d'hymenopteres parasites du mutualisme figuier / pollinisateur (These pour obtenir le grade de Docteur de l'Universite Montpellier II) (Dissertation), 2007. [all data]
Riu-Aumatell, Lopez-Tamames, et al., 2005
Riu-Aumatell, M.; Lopez-Tamames, E.; Buxaderas, S.,
Assessment of the Volatile Composition of Juices of Apricot, Peach, and Pear According to Two Pectolytic Treatments,
J. Agric. Food Chem., 2005, 53, 20, 7837-7843, https://doi.org/10.1021/jf051397z
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Jordán, Margaría, et al., 2003
Jordán, M.J.; Margaría, C.A.; Shaw, P.E.; Goodner, K.L.,
Volatile components and aroma active compounds in aqueous essence and fresh pink guava fruid puree (Psidium guajava L.) by GC-MS and multidimensional GC/GC-O,
J. Agric. Food Chem., 2003, 51, 5, 1421-1426, https://doi.org/10.1021/jf020765l
. [all data]
Counet, Callemien, et al., 2002
Counet, C.; Callemien, D.; Ouwerx, C.; Collin, S.,
Use of gas chromatography-olfactometry to identify key odorant compounds in dark chocolate. Comparison of samples before and after conching,
J. Agric. Food Chem., 2002, 50, 8, 2385-2391, https://doi.org/10.1021/jf0114177
. [all data]
Jordán, Margaría, et al., 2002
Jordán, M.J.; Margaría, C.A.; Shaw, P.E.; Goodner, K.L.,
Aroma active components in aqueous kiwi fruit essence and kiwi fruit puree by GC-MS and multidimensional GC/GC-O,
J. Agric. Food Chem., 2002, 50, 19, 5386-5390, https://doi.org/10.1021/jf020297f
. [all data]
Ansorena, Gimeno, et al., 2001
Ansorena, D.; Gimeno, O.; Astiasarán, I.; Bello, J.,
Analysis of volatile compounds by GC-MS of a dry fermented sausage: chorizo de Pamplona,
Food Res. Int., 2001, 34, 1, 67-75, https://doi.org/10.1016/S0963-9969(00)00133-2
. [all data]
Ong, Acree, et al., 1998
Ong, P.K.C.; Acree, T.E.; Lavin, E.H.,
Characterization of volatiles in rambutan fruit (Nephelium lappaceum L.),
J. Agric. Food Chem., 1998, 46, 2, 611-615, https://doi.org/10.1021/jf970665t
. [all data]
Zenkevich and Tsibulskaya, 1997
Zenkevich, I.G.; Tsibulskaya, I.A.,
Group identification of organic compounds by gas-chromatographic retention indices and partition coefficients in the hexane-nitromethane system,
Zh. Fiz. Khim., 1997, 71, 2, 341-346. [all data]
Binder and Flath, 1989
Binder, R.G.; Flath, R.A.,
Volatile components of pineapple guava,
J. Agric. Food Chem., 1989, 37, 3, 734-736, https://doi.org/10.1021/jf00087a034
. [all data]
Morales and Duque, 1987
Morales, A.L.; Duque, C.,
Aroma constituents of the fruit of the moutain papaya (Carica pubescens) from Colombia,
J. Agric. Food Chem., 1987, 35, 4, 538-540, https://doi.org/10.1021/jf00076a024
. [all data]
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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