Acetic acid, 2-phenylethyl ester
- Formula: C10H12O2
- Molecular weight: 164.2011
- IUPAC Standard InChIKey: MDHYEMXUFSJLGV-UHFFFAOYSA-N
- CAS Registry Number: 103-45-7
- 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, phenethyl ester; β-Phenethyl acetate; β-Phenylethyl acetate; Benzylcarbinyl acetate; Phenethyl acetate; 2-Phenethyl acetate; 2-Phenylethyl acetate; Acetic acid β-phenylethyl ester; Ethanol, 2-phenyl-, acetate; Phenylethyl acetate-β; Phenylethyl acetate; NSC 71927; Phenethyl alcohol, acetate; β-Phenylethanol acetate
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Van Den Dool and Kratz 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 | DB-5 | DB-5 | DB-5 | SE-54 | DB-5 |
Column length (m) | 30. | 30. | 30. | ||
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | ||
Phase thickness (μm) | 0.25 | 0.25 | 1. | ||
Program | 40C(2min) => 4C/min => 220C => 20C/min => 280C | not specified | not specified | 35C(2min) => 40C/min => 50C(2min) => 6C/min => 180C => 20C/min => 230C(10min) | 40C(2min) => 2C/min => 100C => 10C/min => 230C (5min) |
I | 1255. | 1254. | 1258. | 1260. | 1257. |
Reference | Andrade, Sampaio, et al., 2007 | Escudero, Campo, et al., 2007 | Campo, Ferreira, et al., 2005 | Fritsch and Schieberle, 2005 | Klesk and Qian, 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | DB-5MS | DB-5MS | BPX-5 | SE-54 |
Column length (m) | 30. | 30. | 30. | 50. | 25. |
Carrier gas | He | H2 | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.50 | 0.5 |
Program | 50C (1min) => 5C/min => 100C => 10C/min => 250C (9min) | 40C (5min) => 2C/min => 200C => 5C/min => 250C (15min) | 60 0C (3 min) 2 K/min -> 220 0C 5 K/min -> 250 0C (15 min) | 0 0C (8 min) -> (1 min) -> 50 0C (2 min) 2.5 0C/min -> 100 0C 6 0C/min -> 250 0C | 35C (2min) => 4C/min => 150C => 10C/min => 240C |
I | 1255. | 1249. | 1226. | 1264. | 1255. |
Reference | Beaulieu and Grimm, 2001 | Boulanger and Crouzet, 2001 | Boulanger and Crouzet, 2000 | Bauchot, Mottram, et al., 1998 | Fickert and Schieberle, 1998 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Packed |
---|---|---|---|---|
Active phase | BPX-5 | SE-54 | SE-52 | SE-30 |
Column length (m) | 50. | 30. | 60. | 3.05 |
Carrier gas | He | He | ||
Substrate | Supelcoport; Chromosorb | |||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | |
Phase thickness (μm) | 0.5 | 0.40 | ||
Program | 0C (5min) => 40C/min => 40C (2min) => 10C/min => 280C | 35C (2min) => 40C/min => 50C (2min) => 4C/min => 250C (10min) | 45 C (6 min) 3 C/min -> 111 0C 2 C/min -> 160 C 3 C/min -> 300 C (15 min) | 40C(5min) => 10C/min => 200C or 250C (60min) |
I | 1283. | 1262. | 1258. | 1237. |
Reference | Elmore, Erbahadir, et al., 1997 | Kubícková and Grosch, 1997 | Mondello, Dugo, et al., 1995 | Peng, Ding, et al., 1988 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz 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.
Andrade, Sampaio, et al., 2007
Andrade, M.S.; Sampaio, T.S.; Nogueira, P.C.L.; Ribeiro, A.S.; Bittrich, V.; Amaral, M.C.E.,
Volatile compounds of the leaves, flowers and fruits of Kielmeyera rugosa Choisy (Clusiaceae),
Flavour Fragr. J., 2007, 22, 1, 49-52, https://doi.org/10.1002/ffj.1751
. [all data]
Escudero, Campo, et al., 2007
Escudero, A.; Campo, E.; Fariña, L.; Cacho, J.; Ferreira, V.,
Analytical Characterization of the Aroma of Five Premium Red Wines. Insights into the Role of Odor Families and the Concept of Fruitiness of Wines,
J. Agric. Food Chem., 2007, 55, 11, 4501-4510, https://doi.org/10.1021/jf0636418
. [all data]
Campo, Ferreira, et al., 2005
Campo, E.; Ferreira, V.; Escudero, A.; Cacho, J.,
Prediction of the wine sensory properties related to grape variety from dynamic-headspace gas chromatography-olfactometry data,
J. Agric. Food Chem., 2005, 53, 14, 5682-5690, https://doi.org/10.1021/jf047870a
. [all data]
Fritsch and Schieberle, 2005
Fritsch, H.T.; Schieberle, P.,
Identification based on quantitative measurements and aroma recombination of the character impact odorants in a Bavarian Pilsner-type beer,
J. Agric. Food Chem., 2005, 53, 19, 7544-7551, https://doi.org/10.1021/jf051167k
. [all data]
Klesk and Qian, 2003
Klesk, K.; Qian, M.,
Preliminary aroma comparison of Marion (Rubus spp. hyb) and Evergreen (R. laciniatus L.) blackberries by dynamic headspace/OSME technique,
J. Food Sci., 2003, 68, 2, 697-700, https://doi.org/10.1111/j.1365-2621.2003.tb05734.x
. [all data]
Beaulieu and Grimm, 2001
Beaulieu, J.C.; Grimm, C.C.,
Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction,
J. Agric. Food Chem., 2001, 49, 3, 1345-1352, https://doi.org/10.1021/jf0005768
. [all data]
Boulanger and Crouzet, 2001
Boulanger, R.; Crouzet, J.,
Identification of the aroma components of acerola (Malphigia glabra L.): free and bound flavor compounds,
Food Chem., 2001, 74, 2, 209-216, https://doi.org/10.1016/S0308-8146(01)00128-5
. [all data]
Boulanger and Crouzet, 2000
Boulanger, R.; Crouzet, J.,
Free and bound flavour components of Amazonian fruits: 2. cupuacu volatile compounds,
Flavour Fragr. J., 2000, 15, 4, 251-257, https://doi.org/10.1002/1099-1026(200007/08)15:4<251::AID-FFJ905>3.0.CO;2-2
. [all data]
Bauchot, Mottram, et al., 1998
Bauchot, A.D.; Mottram, D.S.; Dodson, A.T.; John, P.,
Effect of aminocyclopropane-1-carboxylic acid oxidase antisense gene on the formation of volatile esters in cantaloupe charentais melon (Cv. Védrandais),
J. Agric. Food Chem., 1998, 46, 11, 4787-4792, https://doi.org/10.1021/jf980692z
. [all data]
Fickert and Schieberle, 1998
Fickert, B.; Schieberle, P.,
Identification of the key odorants in barley malt (caramalt) using GC/MS techniques and odour dilution analyses,
Nahrung, 1998, 42, 6, 371-375, https://doi.org/10.1002/(SICI)1521-3803(199812)42:06<371::AID-FOOD371>3.0.CO;2-V
. [all data]
Elmore, Erbahadir, et al., 1997
Elmore, J.S.; Erbahadir, M.A.; Mottram, D.S.,
Comparison of dynamic headspace concentration on Tenax with solid phase microextraction for the analysis of aroma volatiles,
J. Agric. Food Chem., 1997, 45, 7, 2638-2641, https://doi.org/10.1021/jf960835m
. [all data]
Kubícková and Grosch, 1997
Kubícková, J.; Grosch, W.,
Evaluation of potent odorants of camembert cheese by dilution and concentration techniques,
Int. Dairy J., 1997, 7, 1, 65-70, https://doi.org/10.1016/S0958-6946(96)00044-1
. [all data]
Mondello, Dugo, et al., 1995
Mondello, L.; Dugo, P.; Basile, A.; Dugo, G.,
Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures,
J. Microcolumn Sep., 1995, 7, 6, 581-591, https://doi.org/10.1002/mcs.1220070605
. [all data]
Peng, Ding, et al., 1988
Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C.,
Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns,
J. Chromatogr., 1988, 436, 137-172, https://doi.org/10.1016/S0021-9673(00)94575-8
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, non-polar column, custom temperature program, References
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