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, 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 | CP-Wax | DB-Wax | HP-Innowax | DB-Wax | DB-Wax |
Column length (m) | 60. | 30. | 50. | 30. | 60. |
Carrier gas | Helium | Helium | Helium | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.20 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.20 | 0.25 | 0.5 |
Tstart (C) | 50. | 40. | 45. | 40. | 50. |
Tend (C) | 230. | 230. | 190. | 230. | 230. |
Heat rate (K/min) | 6. | 3. | 4. | 4. | 3. |
Initial hold (min) | 2. | 2. | 2. | 2. | 2. |
Final hold (min) | 15. | 5. | 50. | 5. | 20. |
I | 1678. | 1664. | 1680. | 1640. | 1653. |
Reference | Mo, Fan, et al., 2009 | Zhao, Xu, et al., 2009 | Soria, Sanz, et al., 2008 | Xu, Fan, et al., 2007 | Cai, Lin, et al., 2006 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | DB-Wax Etr | DB-Wax | Carbowax 20M |
Column length (m) | 30. | 30. | 30. | 30. | 50. |
Carrier gas | He | N2 | He | N2 | Helium |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 40. | 40. | 40. | 40. | 40. |
Tend (C) | 230. | 230. | 220. | 230. | 190. |
Heat rate (K/min) | 4. | 6. | 2. | 4. | 4. |
Initial hold (min) | 2. | 2. | 1. | 2. | 2. |
Final hold (min) | 15. | 15. | 10. | 5. | 30. |
I | 1640. | 1670. | 1673. | 1649. | 1657. |
Reference | Fan and Qian, 2006 | Fan and Qian, 2006, 2 | Perestrelo, Fernandes, et al., 2006 | Fan and Qian, 2005 | de la Fuente, Martinez-Castro, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | PEG-20M | FFAP | DB-Wax | DB-Wax | DB-Wax |
Column length (m) | 50. | 30. | 30. | 25. | 25. |
Carrier gas | H2 | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.20 | 0.32 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.20 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 40. | 40. | 50. | 50. | 50. |
Tend (C) | 180. | 240. | 180. | 200. | 200. |
Heat rate (K/min) | 3. | 3. | 3. | 4. | 4. |
Initial hold (min) | 5. | 5. | 4. | 4. | |
Final hold (min) | 30. | 40. | 10. | 10. | |
I | 1663. | 1653. | 1660. | 1660. | 1666. |
Reference | Narain, Almeida, et al., 2004 | Ducruet, Fournier, et al., 2001 | Lee and Shibamoto, 2001 | Morales, Duque, et al., 2000 | Morales, Duque, et al., 2000 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP-Wax 52CB | Carbowax 20M | Carbowax 20M | Carbowax 20M | DB-Wax |
Column length (m) | 50. | 60. | 60. | 60. | 60. |
Carrier gas | H2 | He | He | He | H2 |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.22 | 0.5 | 0.5 | 0.5 | 0.25 |
Tstart (C) | 60. | 40. | 40. | 40. | 60. |
Tend (C) | 190. | 190. | 190. | 190. | 220. |
Heat rate (K/min) | 2. | 2. | 2. | 2. | 3. |
Initial hold (min) | 4. | 5. | 5. | 5. | |
Final hold (min) | 21. | ||||
I | 1647. | 1662. | 1662. | 1662. | 1650. |
Reference | Hwan and Chou, 1999 | Lopez, Ferreira, et al., 1999 | Ferreira, Ardanuy, et al., 1998 | Ferreira, Lopez, et al., 1998 | Werkhoff, Güntert, et al., 1998 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | DB-Wax | CP-Wax 52CB | DB-Wax |
Column length (m) | 30. | 30. | 60. | 50. | 60. |
Carrier gas | He | He | He | H2 | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.22 | |
Tstart (C) | 20. | 50. | 50. | 50. | 50. |
Tend (C) | 200. | 200. | 180. | 200. | 250. |
Heat rate (K/min) | 4. | 4. | 2.5 | 2. | 4. |
Initial hold (min) | 4. | 4. | 5. | 5. | 0.1 |
Final hold (min) | 10. | 10. | 5. | ||
I | 1650. | 1647. | 1634. | 1643.0 | 1656. |
Reference | Morales, Albarracín, et al., 1996 | Morales, Albarracín, et al., 1996 | Stashenko, Torres, et al., 1995 | Chyau, Chen, et al., 1992 | Binder and Flath, 1989 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Carbowax 20M | Carbowax 20M | Carbowax 20M | Carbowax 20M | Carbowax 20M |
Column length (m) | 50. | 50. | 50. | 50. | 150. |
Carrier gas | N2 | N2 | N2 | N2 | He |
Substrate | |||||
Column diameter (mm) | 0.22 | 0.22 | 0.22 | 0.22 | 0.64 |
Phase thickness (μm) | |||||
Tstart (C) | 80. | 80. | 80. | 80. | 50. |
Tend (C) | 200. | 200. | 200. | 200. | 170. |
Heat rate (K/min) | 3. | 3. | 3. | 3. | 1. |
Initial hold (min) | 10. | ||||
Final hold (min) | 60. | ||||
I | 1693. | 1694. | 1693. | 1694. | 1650. |
Reference | Mihara, Tateba, et al., 1988 | Mihara, Tateba, et al., 1988 | Mihara, Tateba, et al., 1987 | Mihara, Tateba, et al., 1987 | Seifert and King, 1982 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane 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.
Mo, Fan, et al., 2009
Mo, X.; Fan, W.; Xu, Y.,
Changes in volatile compounds of Chinese rice wine wheat qu during fermentation and storage,
J. of the Institute of Brewing, 2009, 115, 4, 300-307, https://doi.org/10.1002/j.2050-0416.2009.tb00385.x
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Zhao, Xu, et al., 2009
Zhao, Y.; Xu, Y.; Li, J.; Fan, W.; Jiang, W.,
Profile of volatile compounds in 11 brandies by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry,
J. Food. Sci., 2009, 74, 2, c90-c99, https://doi.org/10.1111/j.1750-3841.2008.01029.x
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Soria, Sanz, et al., 2008
Soria, A.C.; Sanz, J.; Martinez-Castro, I.,
SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles,
Eur. Food Res. Technol., 2008, 1-12. [all data]
Xu, Fan, et al., 2007
Xu, Y.; Fan, W.; Qian, M.C.,
Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction,
J. Agric. Food Chem., 2007, 55, 8, 3051-3057, https://doi.org/10.1021/jf0631732
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Cai, Lin, et al., 2006
Cai, J.; Lin, P.; Zhu, X.; Su, Q.,
Comparative analysis of clary sage (S. sclarea L.) oil volatiles by GC-FTIR and GC-MS,
Food Chem., 2006, 99, 2, 401-407, https://doi.org/10.1016/j.foodchem.2005.07.041
. [all data]
Fan and Qian, 2006
Fan, W.; Qian, M.C.,
Characterization of Aroma Compounds of Chinese Wuliangye and Jiannanchun Liquors by Aroma Extract Dilution Analysis,
J. Agric. Food Chem., 2006, 54, 7, 2695-2704, https://doi.org/10.1021/jf052635t
. [all data]
Fan and Qian, 2006, 2
Fan, W.; Qian, M.C.,
Identification of aroma compounds in Chinese 'Yanghe Daqu' liquor by normal phase chromatography fractionation followed by gas chromatography/olfactometry,
Flavour Fragr. J., 2006, 21, 2, 333-342, https://doi.org/10.1002/ffj.1621
. [all data]
Perestrelo, Fernandes, et al., 2006
Perestrelo, R.; Fernandes, A.; Albuquerque, F.F.; Marques, J.C.; Camara, J.S.,
Analytical characterization of the aroma of Tinta Negra Mole red wine: Identification of the main odorants compounds,
Anal. Chim. Acta., 2006, 563, 1-2, 154-164, https://doi.org/10.1016/j.aca.2005.10.023
. [all data]
Fan and Qian, 2005
Fan, W.; Qian, M.C.,
Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese Yanghe Daqu Liquors,
J. Agric. Food Chem., 2005, 53, 20, 7931-7938, https://doi.org/10.1021/jf051011k
. [all data]
de la Fuente, Martinez-Castro, et al., 2005
de la Fuente, E.; Martinez-Castro, I.; Sanz, J.,
Characterization of Spanish unifloral honeys by solid phase microextraction and gas chromatography-mass spectrometry,
J. Sep. Sci., 2005, 28, 9-10, 1093-1100, https://doi.org/10.1002/jssc.200500018
. [all data]
Narain, Almeida, et al., 2004
Narain, N.; Almeida, J.N.; Galvão, M.S.; Madruga, M.S.; de Brito, E.S.,
Volatile compounds in passion fruit (Passiflora edulis forma Flavicarpa) and yellow mombin (Spondias mombin L.) fruits obtained by dynamic headspace technique,
Cienc. Tecnol. Aliment. Campinas, 2004, 24, 2, 212-216, https://doi.org/10.1590/S0101-20612004000200009
. [all data]
Ducruet, Fournier, et al., 2001
Ducruet, V.; Fournier, N.; Saillard, P.; Feigenbaum, A.; Guichard, E.,
Influence of packaging on the aroma stability of strawberry syrup during shelf life,
J. Agric. Food Chem., 2001, 49, 5, 2290-2297, https://doi.org/10.1021/jf0012796
. [all data]
Lee and Shibamoto, 2001
Lee, K.-G.; Shibamoto, T.,
Antioxidant property of aroma extract isolated from clove buds [Syzygium aromaticum (L.) Merr. et Perry],
Food Chem., 2001, 74, 4, 443-448, https://doi.org/10.1016/S0308-8146(01)00161-3
. [all data]
Morales, Duque, et al., 2000
Morales, A.L.; Duque, C.; Bautista, E.,
Identification of free and glycosidically bound volatiles and glycosides by capillary GC and capillary GC-MS in Lulo del Chocó (Solanum topiro),
J. Hi. Res. Chromatogr., 2000, 23, 5, 379-385, https://doi.org/10.1002/(SICI)1521-4168(20000501)23:5<379::AID-JHRC379>3.0.CO;2-B
. [all data]
Hwan and Chou, 1999
Hwan, C.-H.; Chou, C.-C.,
Volatile components of the Chinese fermented soya bean curd as affected by the addition of ethanol in ageing solution,
J. Sci. Food Agric., 1999, 79, 2, 243-248, https://doi.org/10.1002/(SICI)1097-0010(199902)79:2<243::AID-JSFA179>3.0.CO;2-I
. [all data]
Lopez, Ferreira, et al., 1999
Lopez, R.; Ferreira, V.; Hernandez, P.; Cacho, J.F.,
Identification of impact odorants of young red wines made with Merlot, Cabernet Sauvignon and Grenache grape varieties: a comparative study,
J. Sci. Food Agric., 1999, 79, 11, 1461-1467, https://doi.org/10.1002/(SICI)1097-0010(199908)79:11<1461::AID-JSFA388>3.0.CO;2-K
. [all data]
Ferreira, Ardanuy, et al., 1998
Ferreira, V.; Ardanuy, M.; López, R.; Cacho, J.F.,
Relationship between flavor dilution values and odor unit values in hydroalcoholic solutions: role of volatility and a practical rule for its estimation,
J. Agric. Food Chem., 1998, 46, 10, 4341-4346, https://doi.org/10.1021/jf980144l
. [all data]
Ferreira, Lopez, et al., 1998
Ferreira, V.; Lopez, R.; Escudero, A.; Cacho, J.F.,
The Aroma of Red Wine: Hierarchy Grenache and Nature of its Main Odorants,
J. Sci. Food Agric., 1998, 77, 2, 259-267, https://doi.org/10.1002/(SICI)1097-0010(199806)77:2<259::AID-JSFA36>3.0.CO;2-Q
. [all data]
Werkhoff, Güntert, et al., 1998
Werkhoff, P.; Güntert, M.; Krammer, G.; Sommer, H.; Kaulen, J.,
Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits,
J. Agric. Food Chem., 1998, 46, 3, 1076-1093, https://doi.org/10.1021/jf970655s
. [all data]
Morales, Albarracín, et al., 1996
Morales, A.L.; Albarracín, D.; Rodríguez, J.; Duque, C.; Riaño, L.E.; Espitia, J.,
Volatile constituents from Andes berry (Rubus glaucus Benth),
J. Hi. Res. Chromatogr., 1996, 19, 10, 585-587, https://doi.org/10.1002/jhrc.1240191011
. [all data]
Stashenko, Torres, et al., 1995
Stashenko, E.E.; Torres, W.; Morales, J.R.M.,
A study of the compositional variation of the essential oil of ylang-ylang (Cananga odorata Hook Fil. et Thomson, forma genuina) during flower development,
J. Hi. Res. Chromatogr., 1995, 18, 2, 101-104, https://doi.org/10.1002/jhrc.1240180206
. [all data]
Chyau, Chen, et al., 1992
Chyau, C.-C.; Chen, S.-Y.; Wu, C.-M.,
Differences of volatile and nonvolatile constituents between mature and ripe guave (Psidium guajava Linn) fruits,
J. Agric. Food Chem., 1992, 40, 5, 846-849, https://doi.org/10.1021/jf00017a028
. [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]
Mihara, Tateba, et al., 1988
Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K.,
The volatile components of Chinese quince (Pseudocydonia sinensis Schneid)
in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s)., Elsevier, New York, 1988, 537-550. [all data]
Mihara, Tateba, et al., 1987
Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K.,
Volatile components of Chinese quince (Pseudocydonia sinensis Schneid),
J. Agric. Food Chem., 1987, 35, 4, 532-537, https://doi.org/10.1021/jf00076a023
. [all data]
Seifert and King, 1982
Seifert, R.M.; King, A.D., Jr.,
Identification of some volatile constituents of Aspergillus clavatus,
J. Agric. Food Chem., 1982, 30, 4, 786-790, https://doi.org/10.1021/jf00112a044
. [all data]
Notes
Go To: Top, Normal alkane 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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