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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Van Den Dool and Kratz RI, 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 | HP-Wax | DB-Wax | Supelcowax-10 | ZB-Wax | DB-Wax |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | N2 | 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 | 0.15 | 0.25 |
Tstart (C) | 60. | 50. | 60. | 35. | 40. |
Tend (C) | 220. | 220. | 240. | 220. | 240. |
Heat rate (K/min) | 5. | 4. | 3. | 1.8 | 6. |
Initial hold (min) | 10. | 4. | 5. | 10. | 10. |
Final hold (min) | 20. | 10. | 10. | 25. | |
I | 1645. | 1644. | 1651. | 1658. | 1644. |
Reference | Flamini, Tebano, et al., 2006 | Osorio, Alarcon, et al., 2006 | Riu-Aumatell, Lopez-Tamames, et al., 2005 | Ledauphin, Saint-Clair, et al., 2004 | Varming, Andersen, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-Wax | AT-Wax | Supelcowax-10 | Supelcowax-10 | CP-Wax 52CB |
Column length (m) | 30. | 60. | 60. | 60. | 50. |
Carrier gas | N2 | He | He | He | H2 |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Tstart (C) | 60. | 65. | 35. | 35. | 50. |
Tend (C) | 220. | 250. | 195. | 195. | 200. |
Heat rate (K/min) | 5. | 2. | 2. | 2. | 2. |
Initial hold (min) | 10. | 10. | 5. | 5. | |
Final hold (min) | 60. | 90. | 90. | ||
I | 1648. | 1649. | 1673. | 1673. | 1698. |
Reference | Emilio Tomei, Manganelli, et al., 2003 | Pino, Almora, et al., 2003 | Chung, Yung, et al., 2002 | Chung, Yung, et al., 2001 | Liu, Yang, et al., 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | AT-Wax | Supelcowax-10 | CP-Wax 52CB | DB-Wax | Carbowax 20M |
Column length (m) | 60. | 60. | 50. | 60. | 50. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.2 |
Phase thickness (μm) | 0.25 | 0.25 | 0.2 | 0.25 | 0.2 |
Tstart (C) | 65. | 35. | 30. | 50. | 30. |
Tend (C) | 250. | 195. | 220. | 180. | 170. |
Heat rate (K/min) | 2. | 2. | 2. | 2.5 | 4. |
Initial hold (min) | 10. | 1.3 | 5. | 2. | |
Final hold (min) | 60. | 90. | 20. | ||
I | 1651. | 1675. | 1653. | 1652. | 1650. |
Reference | Pino and Marbot, 2001 | Chung, 2000 | Jensen, Christensen, 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-Wax | Carbowax 20M | Carbowax 20M | Carbowax 20M | Carbowax 20M |
Column length (m) | 30. | 25. | 25. | 25. | 50. |
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.31 | 0.31 | 0.31 | 0.32 |
Phase thickness (μm) | 0.3 | ||||
Tstart (C) | 40. | 50. | 50. | 50. | 50. |
Tend (C) | 200. | 200. | 200. | 200. | 200. |
Heat rate (K/min) | 2. | 2. | 2. | 2. | 2. |
Initial hold (min) | 5. | 5. | |||
Final hold (min) | 40. | ||||
I | 1650. | 1650. | 1647. | 1650. | 1651. |
Reference | Iwaoka, Hagi, et al., 1994 | Suárez and Duque, 1992 | Suárez and Duque, 1991 | Suárez and Duque, 1991 | Chen, Kuo, et al., 1986 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | OV-351 | OV-351 | OV-351 | OV-351 | OV-351 |
Column length (m) | 25. | 25. | 25. | 25. | 25. |
Carrier gas | N2 | N2 | N2 | N2 | N2 |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.22 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | |||||
Tstart (C) | 100. | 100. | 100. | 100. | 100. |
Tend (C) | 220. | 220. | 230. | 230. | 230. |
Heat rate (K/min) | 6. | 6. | 10. | 2. | 6. |
Initial hold (min) | |||||
Final hold (min) | |||||
I | 1655. | 1654. | 1676. | 1668. | 1655. |
Reference | Korhonen, 1986 | Korhonen, 1986, 2 | Korhonen and Lind, 1985 | Korhonen and Lind, 1985 | Korhonen and Lind, 1985 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, 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.
Flamini, Tebano, et al., 2006
Flamini, G.; Tebano, M.; Cioni, P.L.; Bagci, Y.; Dural, H.; Ertugrul, K.; Uysal, T.; Savran, A.,
A multivariate statistical approach to Centaurea classification using essential oil composition data of some species from Turkey,
Pl. Syst. Evol., 2006, 261, 1-4, 217-228, https://doi.org/10.1007/s00606-006-0448-3
. [all data]
Osorio, Alarcon, et al., 2006
Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C.,
Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. P.),
J. Agric. Food Chem., 2006, 54, 2, 509-516, https://doi.org/10.1021/jf052098c
. [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]
Ledauphin, Saint-Clair, et al., 2004
Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D.,
Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry,
J. Agric. Food Chem., 2004, 52, 16, 5124-5134, https://doi.org/10.1021/jf040052y
. [all data]
Varming, Andersen, et al., 2004
Varming, C.; Andersen, M.L.; Poll, L.,
Influence of thermal treatment on black currant (Ribes nigrum L.) juice aroma,
J. Agric. Food Chem., 2004, 52, 25, 7628-7636, https://doi.org/10.1021/jf049435m
. [all data]
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),
J. Agric. Food Chem., 2003, 51, 12, 3614-3617, https://doi.org/10.1021/jf026091w
. [all data]
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
. [all data]
Chung, Yung, et al., 2002
Chung, H.-Y.; Yung, I.K.S.; Ma, W.C.J.; Kim, J.-S.,
Analysis of volatile components in frozen and dried scallops (Patinopecten yessoensis) by gas chromatography/mass spectrometry,
Food Res. Int., 2002, 35, 1, 43-53, https://doi.org/10.1016/S0963-9969(01)00107-7
. [all data]
Chung, Yung, et al., 2001
Chung, H.Y.; Yung, I.K.S.; Kim, J.-S.,
Comparison of volatile components in dried scallops (Chlamys farreri and Patinopecten yessoensis) prepared by boiling and steaming methods,
J. Agric. Food Chem., 2001, 49, 1, 192-202, https://doi.org/10.1021/jf000692a
. [all data]
Liu, Yang, et al., 2001
Liu, T.-T.; Yang, T.-S.; Wu, C.-M.,
Changes of volatiles in soy sauce-stewed pork during cold storage and reheating,
J. Sci. Food Agric., 2001, 81, 15, 1547-1552, https://doi.org/10.1002/jsfa.978
. [all data]
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
. [all data]
Chung, 2000
Chung, H.Y.,
Volatile flavor components in red fermented soybean (Glycine max) curds,
J. Agric. Food Chem., 2000, 48, 5, 1803-1809, https://doi.org/10.1021/jf991272s
. [all data]
Jensen, Christensen, et al., 2000
Jensen, K.; Christensen, L.P.; Hansen, M.; Jørgensen, U.; Kaack, K.,
Olfactory and quantitative analysis of volatiles in elderberry (Sambucus nigra L) juice processed from seven cultivars,
J. Sci. Food Agric., 2000, 81, 2, 237-244, https://doi.org/10.1002/1097-0010(20010115)81:2<237::AID-JSFA809>3.0.CO;2-H
. [all data]
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,
J. Hi. Res. Chromatogr., 1996, 19, 6, 353-358, https://doi.org/10.1002/jhrc.1240190609
. [all data]
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,
Food Chem., 1995, 54, 1, 73-77, https://doi.org/10.1016/0308-8146(95)92665-7
. [all data]
Iwaoka, Hagi, et al., 1994
Iwaoka, W.; Hagi, Y.; Umano, K.; Shibamoto, T.,
Volatile chemicals identified in fresh and cooked breadfruit,
J. Agric. Food Chem., 1994, 42, 4, 975-976, https://doi.org/10.1021/jf00040a026
. [all data]
Suárez and Duque, 1992
Suárez, M.; Duque, C.,
Change in volatile compounds during lulo (Solanum vestissimum D.) fruit maturation,
J. Agric. Food Chem., 1992, 40, 4, 647-649, https://doi.org/10.1021/jf00016a025
. [all data]
Suárez and Duque, 1991
Suárez, M.; Duque, C.,
Volatile constituents of lulo (Salanum vestissimum D.) fruit,
J. Agric. Food Chem., 1991, 39, 8, 1498-1500, https://doi.org/10.1021/jf00008a026
. [all data]
Chen, Kuo, et al., 1986
Chen, C.-C.; Kuo, M.-C.; Liu, S.-E.; Wu, C.-M.,
Volatile components of salted and pickled prunes (Prunus mume Sieb. et Zucc.),
J. Agric. Food Chem., 1986, 34, 1, 140-144, https://doi.org/10.1021/jf00067a038
. [all data]
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
. [all data]
Korhonen, 1986, 2
Korhonen, I.O.O.,
Gas-Liquid Chromatographic Analyses. XLVII. Retention Increments of Some Lower Saturated Branched-Chain, Unsaturated and Chlorinated Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns,
J. Chromatogr., 1986, 360, 63-78, https://doi.org/10.1016/S0021-9673(00)91652-2
. [all data]
Korhonen and Lind, 1985
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
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, 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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