Benzeneacetic acid, ethyl ester
- Formula: C10H12O2
- Molecular weight: 164.2011
- IUPAC Standard InChIKey: DULCUDSUACXJJC-UHFFFAOYSA-N
- CAS Registry Number: 101-97-3
- 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: Acetic acid, phenyl-, ethyl ester; α-Toluic acid, ethyl ester; Ethyl α-toluate; Ethyl benzeneacetate; Ethyl phenacetate; Ethyl phenylacetate; Ethyl 2-phenylethanoate; Phenylacetic acid, ethyl ester; Ethyl phenylethanoate; Ethyl 2-phenylacetate; 2-Phenylacetic acid ethyl ester; NSC 406259
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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 | VF-Wax MS | DB-Wax | CP-Wax 57 CB | DB-Wax | DB-Wax |
Column length (m) | 60. | 30. | 50. | 30. | 30. |
Carrier gas | Helium | Helium | Hydrogen | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.20 | 0.25 | 0.25 |
Tstart (C) | 60. | 40. | 35. | 40. | 40. |
Tend (C) | 220. | 230. | 150. | 230. | 230. |
Heat rate (K/min) | 3. | 3. | 4. | 4. | 4. |
Initial hold (min) | 5. | 2. | 5. | 2. | 2. |
Final hold (min) | 25. | 5. | 17.5 | 5. | 15. |
I | 1788. | 1781. | 1770. | 1768. | 1768. |
Reference | Duarte, Dias, et al., 2010 | Zhao, Xu, et al., 2009 | Callejon, Morales, et al., 2008 | Xu, Fan, et al., 2007 | Fan and Qian, 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 | Carbowax 20M | HP-Innowax | CP-Wax 52CB |
Column length (m) | 30. | 30. | 50. | 30. | 50. |
Carrier gas | N2 | N2 | Helium | He | H2 |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.22 |
Tstart (C) | 40. | 40. | 40. | 40. | 60. |
Tend (C) | 230. | 230. | 190. | 240. | 190. |
Heat rate (K/min) | 6. | 4. | 4. | 5. | 2. |
Initial hold (min) | 2. | 2. | 2. | 5. | 4. |
Final hold (min) | 15. | 5. | 30. | 15. | 21. |
I | 1782. | 1775. | 1780. | 1771. | 1786. |
Reference | Fan and Qian, 2006, 2 | Fan and Qian, 2005 | de la Fuente, Martinez-Castro, et al., 2005 | Isogai, Utsunomiya, et al., 2005 | Hwan and Chou, 1999 |
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) | 60. | 50. | 50. | 50. | 50. |
Carrier gas | H2 | N2 | N2 | N2 | N2 |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.22 | 0.22 | 0.22 | 0.22 |
Phase thickness (μm) | 0.25 | ||||
Tstart (C) | 60. | 80. | 80. | 80. | 80. |
Tend (C) | 220. | 200. | 200. | 200. | 200. |
Heat rate (K/min) | 3. | 3. | 3. | 3. | 3. |
Initial hold (min) | |||||
Final hold (min) | |||||
I | 1785. | 1818. | 1823. | 1818. | 1823. |
Reference | Werkhoff, Güntert, et al., 1998 | Mihara, Tateba, et al., 1988 | Mihara, Tateba, et al., 1988 | Mihara, Tateba, et al., 1987 | Mihara, Tateba, et al., 1987 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary |
---|---|
Active phase | Carbowax 20M |
Column length (m) | 150. |
Carrier gas | |
Substrate | |
Column diameter (mm) | 0.64 |
Phase thickness (μm) | |
Tstart (C) | 50. |
Tend (C) | 170. |
Heat rate (K/min) | 1. |
Initial hold (min) | 30. |
Final hold (min) | |
I | 1770. |
Reference | Buttery, Ling, et al., 1980 |
Comment | 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.
Duarte, Dias, et al., 2010
Duarte, W.F.; Dias, D.R.; Oliveira, J.M.; Teixeira, J.A.; de Almeida e Silva, J.B.; Schwan, R.F.,
Characterization of different fruit wines made from cacao,cupuassu, gabiroba, jaboticaba and umbu,
Food Sci. Technol., 2010, 43, 1564-1572. [all data]
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
. [all data]
Callejon, Morales, et al., 2008
Callejon, R.M.; Morales, M.L.; Ferreira, A.C.S.; Troncoso, A.M.,
Defining the typical aroma of sherry vinegar: sensory and chemical approach,
J. Agric. Food Chem., 2008, 56, 17, 8086-8095, https://doi.org/10.1021/jf800903n
. [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
. [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]
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]
Isogai, Utsunomiya, et al., 2005
Isogai, A.; Utsunomiya, H.; Kanda, R.; Iwata, H.,
Changes in the Aroma Compounds of Sake during Aging,
J. Agric. Food Chem., 2005, 53, 10, 4118-4123, https://doi.org/10.1021/jf047933p
. [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]
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]
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]
Buttery, Ling, et al., 1980
Buttery, R.G.; Ling, L.C.; Teranishi, R.,
Volatile of corn tassels: possible corn ear worm attractants,
J. Agric. Food Chem., 1980, 28, 4, 771-774, https://doi.org/10.1021/jf60230a020
. [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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