Benzoic acid, ethyl ester
- Formula: C9H10O2
- Molecular weight: 150.1745
- IUPAC Standard InChI: InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
- 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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Van Den Dool and Kratz RI, non-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 | SPB-5 | SPB-5 | HP-5 | DB-5 | HP-5 |
| Column length (m) | 30. | 60. | 30. | 25. | 30. |
| Carrier gas | He | He | He | N2 | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 1. | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 50. | 40. | 50. | 60. | 60. |
| Tend (C) | 220. | 230. | 250. | 200. | 220. |
| Heat rate (K/min) | 20. | 3. | 4. | 2. | 5. |
| Initial hold (min) | 2. | 2. | 4. | 10. | |
| Final hold (min) | 2. | 10. | 10. | 60. | |
| I | 1172. | 1180. | 1171. | 1168. | 1173. |
| Reference | Balbontin, Gaete-Eastman, et al., 2007 | Engel and Ratel, 2007 | Quijano, Salamanca, et al., 2007 | Rout, Rao, et al., 2007 | Flamini, Tebano, et al., 2006 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-5MS | HP-5 | HP-5MS | RTX-5 | SPB-5 |
| Column length (m) | 30. | 30. | 30. | 30. | 30. |
| Carrier gas | He | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 80. | 50. | 60. | 45. | 60. |
| Tend (C) | 300. | 250. | 250. | 300. | 250. |
| Heat rate (K/min) | 4. | 4. | 4. | 3. | 4. |
| Initial hold (min) | 5. | 2. | 6. | 2. | |
| Final hold (min) | 15. | 20. | 10. | 20. | |
| I | 1172.9 | 1173. | 1170. | 1171. | 1170. |
| Reference | Zhao C.X., Li, et al., 2006 | Mahattanatawee, Goodner, et al., 2005 | Pino, Mesa, et al., 2005 | Dugo, Mondello, et al., 2004 | Pino, Marbot, et al., 2004 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | HP-1 | Ultra-2 | HP-5 | PE-5 |
| Column length (m) | 30. | 50. | 25. | 30. | 30. |
| Carrier gas | He | He | H2 | N2 | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.2 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.33 | 0.33 | 0.25 | |
| Tstart (C) | 50. | 60. | 40. | 60. | 40. |
| Tend (C) | 290. | 250. | 280. | 220. | 280. |
| Heat rate (K/min) | 4. | 2. | 3. | 5. | 3. |
| Initial hold (min) | 5. | 2. | 10. | ||
| Final hold (min) | 20. | 10. | |||
| I | 1170. | 1141. | 1171. | 1175. | 1172. |
| Reference | Reis, Pansarim, et al., 2004 | Cavalli, Fernandez, et al., 2003 | Ceva-Antunes, Bizzo, et al., 2003 | Emilio Tomei, Manganelli, et al., 2003 | Isidorov and Vinogorova, 2003 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | CP Sil 5 CB | DB-1 | HP-5MS | SPB-5 | CP Sil 5 CB |
| Column length (m) | 60. | 30. | 30. | 30. | 50. |
| Carrier gas | He | He | He | He | |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.4 |
| Tstart (C) | 60. | 40. | 50. | 60. | 60. |
| Tend (C) | 280. | 325. | 280. | 250. | 280. |
| Heat rate (K/min) | 3. | 3. | 3. | 4. | 3. |
| Initial hold (min) | 10. | 5. | 2. | 10. | |
| Final hold (min) | 60. | 20. | 60. | ||
| I | 1143. | 1138.2 | 1170. | 1170. | 1141. |
| Reference | Pino, Almora, et al., 2003 | Sun and Stremple, 2003 | Demetzos, Angelopoulou, et al., 2002 | Pino, Marbot, et al., 2002 | Pino and Marbot, 2001 |
| 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 | DB-1 | Methyl Silicone |
| Column length (m) | 30. | 30. | 30. | 60. | 25. |
| Carrier gas | He | He | H2 | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.25 | 0.2 |
| Phase thickness (μm) | 0.25 | 1. | 0.25 | 0.3 | |
| Tstart (C) | 50. | 50. | 40. | 50. | 40. |
| Tend (C) | 200. | 280. | 210. | 250. | 200. |
| Heat rate (K/min) | 4. | 4. | 3. | 3.5 | 2. |
| Initial hold (min) | 1. | 5. | 5. | ||
| Final hold (min) | |||||
| I | 1184. | 1168. | 1179. | 1147. | 1157. |
| Reference | Shalit, Katzir, et al., 2001 | Lazari, Skaltsa, et al., 2000 | Moio, Piombino, et al., 2000 | Stashenko, Prada, et al., 1996 | Píry, Príbela, et al., 1995 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-1 | DB-5 | SE-30 | SE-30 | SE-30 |
| Column length (m) | 60. | 0.32 | 25. | ||
| Carrier gas | H2 | N2 | |||
| Substrate | |||||
| Column diameter (mm) | 0.32 | 1. | 0.33 | ||
| Phase thickness (μm) | |||||
| Tstart (C) | 50. | 30. | 100. | 100. | 100. |
| Tend (C) | 250. | 180. | 310. | 280. | 280. |
| Heat rate (K/min) | 4. | 1.5 | 6. | 10. | 2. |
| Initial hold (min) | 0.1 | 5. | |||
| Final hold (min) | |||||
| I | 1143. | 1155. | 1145. | 1154. | 1155. |
| Reference | Flath, Light, et al., 1990 | Guichard and Souty, 1988 | Korhonen, 1986 | Korhonen and Lind, 1985 | Korhonen and Lind, 1985 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | SE-30 | SE-30 | SE-30 | SE-30 | OV-101 |
| Column length (m) | 25. | 25. | 25. | 50. | |
| Carrier gas | N2 | N2 | N2 | ||
| Substrate | |||||
| Column diameter (mm) | 0.33 | 0.33 | 0.33 | 0.27 | |
| Phase thickness (μm) | |||||
| Tstart (C) | 100. | 100. | 100. | 100. | 110. |
| Tend (C) | 280. | 320. | 320. | 320. | |
| Heat rate (K/min) | 6. | 10. | 2. | 6. | 2. |
| Initial hold (min) | |||||
| Final hold (min) | |||||
| I | 1143. | 1154. | 1145. | 1153. | 1154. |
| Reference | Korhonen and Lind, 1985 | Korhonen and Lind, 1985, 2 | Korhonen and Lind, 1985, 2 | Korhonen and Lind, 1985, 2 | Wang and Sun, 1985 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|
| Active phase | OV-101 | OV-101 | OV-101 | OV-101 |
| Column length (m) | 50. | 50. | 50. | 50. |
| Carrier gas | ||||
| Substrate | ||||
| Column diameter (mm) | 0.27 | 0.27 | 0.27 | 0.27 |
| Phase thickness (μm) | ||||
| Tstart (C) | 125. | 80. | 80. | 95. |
| Tend (C) | ||||
| Heat rate (K/min) | 2. | 3. | 4. | 2. |
| Initial hold (min) | ||||
| Final hold (min) | ||||
| I | 1156. | 1155. | 1156. | 1153. |
| Reference | Wang and Sun, 1985 | Wang and Sun, 1985 | Wang and Sun, 1985 | Wang and Sun, 1985 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, non-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.
Balbontin, Gaete-Eastman, et al., 2007
Balbontin, C.; Gaete-Eastman, C.; Vergara, M.; Herrera, R.; Moya-Leon, M.A.,
Treatment with 1-MCP and the role of ethylene in aroma development of mountain papaya fruit,
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Engel and Ratel, 2007
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Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication,
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Quijano, Salamanca, et al., 2007
Quijano, C.E.; Salamanca, G.; Pino, J.A.,
Aroma volatile constituents of Colombian varieties of mango (Mangifera indica L.),
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Rout, Rao, et al., 2007
Rout, P.K.; Rao, Y.R.; Sree., A.; Naik, S.N.,
Composition of essential oil, concrete, absolute, wax and headspace volatiles of Murrarya paniculata (Linn.) Jack flowers,
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Flamini, Tebano, et al., 2006
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A multivariate statistical approach to Centaurea classification using essential oil composition data of some species from Turkey,
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Zhao C.X., Li, et al., 2006
Zhao C.X.; Li, X.N.; Liang Y.Z.; Fang H.Z.; Huang L.F.; Guo F.Q.,
Comparative analysis of chemical components of essential oils from different samples of Rhododendron with the help of chemometrics methods,
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Mahattanatawee, Goodner, et al., 2005
Mahattanatawee, K.; Goodner, K.L.; Baldwin, E.A.,
Volatile constituents and character impact compounds of selected Florida's tropical fruit,
Proc. Fla. State Hort. Soc., 2005, 118, 414-418. [all data]
Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R.,
Volatile components from mango (Mangifera indica L.) cultivars,
J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633
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Dugo, Mondello, et al., 2004
Dugo, P.; Mondello, L.; Zappia, G.; Bonaccorsi, I.; Cotroneo, A.; Russo, M.T.,
The composition of the volatile fraction and the enantiomeric distribution of five volatile components of faustrime oil (Monocitrus australatica x Fortunella sp. x Citrus aurantifolia),
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Pino, Marbot, et al., 2004
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C.,
Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. Perry],
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Reis, Pansarim, et al., 2004
Reis, M.G.; Pansarim, E.R.; da Silva, U.F.; Estanislau do Amaral, M.C.; Marsaioli, A.J.,
Pollinator attraction devices (floral fragrances) of some Brazilian orchids,
Arkivoc, 2004, 6, 89-97. [all data]
Cavalli, Fernandez, et al., 2003
Cavalli, J.-F.; Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.,
Comparison of static headspace, headspace solid phase microextraction, headspace sorptive extraction, and direct thermal desorption techniques on chemical composition of French olive oils,
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Ceva-Antunes, Bizzo, et al., 2003
Ceva-Antunes, P.M.N.; Bizzo, H.R.; Alves, S.M.; Antunes, O.A.C.,
Analysis of volatile compounds of taperebá (Spondias mombin L.) and Cajá (Spondias mombin L.) by simultaneous distillation and extraction (SDE) and solid phase microextraction (SPME),
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Emilio Tomei, Manganelli, et al., 2003
Emilio Tomei, P.; Manganelli, R.E.U.; Flamini, G.; Cioni, P.L.; Morelli, I.,
Composition of the essential oil of Mentha microphylla from the Gennargentu Mountains (Sardinia, Italy),
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Isidorov and Vinogorova, 2003
Isidorov, V.A.; Vinogorova, V.T.,
GC-MS analysis of compounds extracted from buds of Populus balsamifera and Populus nigra,
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Pino, Almora, et al., 2003
Pino, J.; Almora, K.; Marbot, R.,
Volatile components of papaya (Carica papaya L., maradol variety) fruit,
Flavour Fragr. J., 2003, 18, 6, 492-496, https://doi.org/10.1002/ffj.1248
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Sun and Stremple, 2003
Sun, G.; Stremple, P.,
Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003, retrieved from http://www.chem.agilent.com/cag/cabu/pdf/b-0279.pdf. [all data]
Demetzos, Angelopoulou, et al., 2002
Demetzos, C.; Angelopoulou, D.; Perdetzoglou, D.,
A comparative study of the essential oils of Cistus salviifolius in several populations of Crete (Greece),
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Pino, Marbot, et al., 2002
Pino, J.; Marbot, R.; Rosado, A.,
Volatile constituents of star apple (Chrysophyllum cainito L.) from Cuba,
Flavour Fragr. J., 2002, 17, 5, 401-403, https://doi.org/10.1002/ffj.1116
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Pino and Marbot, 2001
Pino, J.A.; Marbot, R.,
Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit,
J. Agric. Food Chem., 2001, 49, 12, 5880-5882, https://doi.org/10.1021/jf010270g
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Shalit, Katzir, et al., 2001
Shalit, M.; Katzir, N.; Tadmor, Y.; Larkov, O.; Burger, Y.; Shalekhet, F.; Lastochkin, E.; Ravid, U.; Amar, O.; Edelstein, M.; Karchi, Z.; Lewinsohn, E.,
Acetyl-CoA: alcohol acetyltransferase activity and aroma formation in ripening melon fruits,
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Lazari, Skaltsa, et al., 2000
Lazari, D.M.; Skaltsa, H.D.; Constantinidis, T.,
Volatile constituents of Centaurea pelia DC., C. thessala Hausskn. subsp. drakiensis (Freyn Sint.) Georg. and C. zuccariniana DC. from Greece,
Flavour Fragr. J., 2000, 15, 1, 7-11, https://doi.org/10.1002/(SICI)1099-1026(200001/02)15:1<7::AID-FFJ860>3.0.CO;2-3
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Moio, Piombino, et al., 2000
Moio, L.; Piombino, P.; Addeo, F.,
Odour-impact compounds of Gorgonzola cheese,
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Stashenko, Prada, et al., 1996
Stashenko, E.E.; Prada, N.Q.; Martínez, J.R.,
HRGC/FID/NP and HRGC/MSD study of Colombian Ylang-Ylang (Cananga odorata) oils obtained by different extraction techniques,
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Píry, Príbela, et al., 1995
Píry, J.; Príbela, A.; Durcanská, J.; Farkas, P.,
Fractionation of volatiles from blackcurrant (Ribes nigrum L.) by different extractive methods,
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Flath, Light, et al., 1990
Flath, R.A.; Light, D.M.; Jang, E.B.; Mon, T.R.; John, J.O.,
Headspace Examination of Volatile Emissions from Ripening Papaya (Carica papaya L., Solo Variety),
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Guichard and Souty, 1988
Guichard, E.; Souty, M.,
Comparison of the relative quantities of aroma compounds found in fresh apricot (Prunus armeniaca) from six different varieties,
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Korhonen, 1986
Korhonen, I.O.O.,
Gas-Liquid Chromatographic Analyses. XLV. Retention Behaviour of C1-C12 n-Alkyl Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns,
J. Chromatogr., 1986, 356, 285-299, https://doi.org/10.1016/S0021-9673(00)91489-4
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Korhonen and Lind, 1985
Korhonen, I.O.O.; Lind, M.A.,
Gas-liquid chromatographic analyses. XLI. Ethyl and ω-chloroethyl esters of benzoic and monochlorobenzoic acids on SE-30 and OV-351 capillary columns,
J. Chromatogr., 1985, 325, 433-443, https://doi.org/10.1016/S0021-9673(00)96054-0
. [all data]
Korhonen and Lind, 1985, 2
Korhonen, I.O.O.; Lind, M.A.,
Gas-liquid chromatographic analyses. XXXV. Capillary column studies of C1-C12 n-alkyl esters of benzoic and monochlorobenzoic acids,
J. Chromatogr., 1985, 322, 83-96, https://doi.org/10.1016/S0021-9673(01)97661-7
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Wang and Sun, 1985
Wang, T.; Sun, Y.,
Correlation of Retention Indices obtained with Two Temperature Programmes,
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. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, non-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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