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, 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-Wax | FFAP | DB-Wax | DB-Wax | DB-Wax |
Column length (m) | 30. | 25. | 30. | 30. | 30. |
Carrier gas | H2 | He | H2 | H2 | H2 |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.5 | 0.2 | 0.5 | 0.5 | 0.5 |
Program | 40C(5min) => 4C/min => 100C6C/min => 136C => 3C/min => 220C (10min) | 40C(1min) => 40C/min => 60C(1min) => 6C/min => 180C => 15C/min => 240C | 60C(3min) => 2C/min => 220C => 3C/min => 245C (20min) | 60C(3min) => 2C/min => 220C => 3C/min => 245C(20min) | 40C(5min) => 4C/min => 100C => 6C/min => 200C |
I | 1833. | 1804. | 1786. | 1786. | 1838. |
Reference | Escudero, Campo, et al., 2007 | Frauendorfer and Schieberle, 2006 | Selli, Canbas, et al., 2006 | Selli, Canbas, et al., 2006, 2 | Campo, Ferreira, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | FFAP | Supelcowax-10 | CP-Wax 52CB | DB-Wax | DB-Wax |
Column length (m) | 30. | 30. | 50. | 60. | 30. |
Carrier gas | He | He | He | He | H2 |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.2 | 0.25 | 0.5 |
Program | 35C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 20C/min => 230C(10min) | 35C(8min) => 3C/min => 134C => 20C/min => 250C(3.2min) | 33C(1.5min) => 1.5C/min => 60C(4min) => 2C/min => 100C => 8C/min => 220C(15min) | 35C(0.7min) => 20C/min => 70C => 4C/min => 240C | 60C(3min) => 2C/min => 220C => 3C/min => 245C (20min) |
I | 1816. | 1811. | 1795. | 1805. | 1786. |
Reference | Fritsch and Schieberle, 2005 | Howard, Mike, et al., 2005 | Kaack, Christensen, et al., 2005 | Ferrari, Lablanquie, et al., 2004 | Selli, Cabaroglu, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Carbowax 20M | DB-Wax | DB-Wax | DB-Wax | FFAP |
Column length (m) | 25. | 30. | 30. | 30. | 25. |
Carrier gas | H2 | H2 | H2 | H2 | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | 0.5 | 0.25 | 0.25 | 0.5 |
Program | 40C (8min) => 3C/min => 180C => 20C/min => 230C | 60C (3min) => 2C/min => 220C => 3C/min => 245C (20min) | 60C (3min) => 2C/min => 220C => 5C/min => 250C (15min) | 60 0C (3 min) 2 K/min -> 220 0C 5 K/min -> 250 0C (15 min) | 35C (2min) => 40C/min => 60C => 6C/min => 230C (10min) |
I | 1815. | 1820. | 1782. | 1786. | 1820. |
Reference | Boido, Lloret, et al., 2003 | Nurgel, Erten, et al., 2002 | Boulanger and Crouzet, 2001 | Boulanger and Crouzet, 2000 | Fickert and Schieberle, 1998 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, 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.
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]
Frauendorfer and Schieberle, 2006
Frauendorfer, F.; Schieberle, P.,
Identification of the key aroma compounds in Cocoa powder based on molecular sensoly correlations,
J. Agr. Food Chem., 2006, 54, 15, 5521-5529, https://doi.org/10.1021/jf060728k
. [all data]
Selli, Canbas, et al., 2006
Selli, S.; Canbas, A.; Cabaroglu, T.; Erten, H.; Gunata, Z.,
Aroma components of cv. Muscat of Bornova wines and influence of skin contact treatment,
Food Chem., 2006, 94, 3, 319-326, https://doi.org/10.1016/j.foodchem.2004.11.019
. [all data]
Selli, Canbas, et al., 2006, 2
Selli, S.; Canbas, A.; Cabaroglu, T.; Erten, H.; Lepoutre, J.-P.; Gunata, Z.,
Effect of skin contact on the free and bound aroma compounds of the white wine of Vitis vinifera L. cv Narince,
Food Control, 2006, 17, 1, 75-82, https://doi.org/10.1016/j.foodcont.2004.09.005
. [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]
Howard, Mike, et al., 2005
Howard, K.L.; Mike, J.H.; Riesen, R.,
Validation of a Solid-Phase Microextraction Method for Headspace Analysis of Wine Aroma Components,
Am. J. Enol. Vitic, 2005, 56, 1, 37-45. [all data]
Kaack, Christensen, et al., 2005
Kaack, K.; Christensen, L.P.; Hughes, M.; Eder, R.,
The relationship between sensory quality and volatile compounds in raw juice processed from elderberries ( Sambucus nigra L.),
Eur. Food Res. Technol., 2005, 221, 3-4, 244-254, https://doi.org/10.1007/s00217-005-1141-4
. [all data]
Ferrari, Lablanquie, et al., 2004
Ferrari, G.; Lablanquie, O.; Cantagrel, R.; Ledauphin, J.; Payot, T.; Fournier, N.; Guichard, E.,
Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation,
J. Agric. Food Chem., 2004, 52, 18, 5670-5676, https://doi.org/10.1021/jf049512d
. [all data]
Selli, Cabaroglu, et al., 2004
Selli, S.; Cabaroglu, T.; Canbas, A.; Erten, H.; Nurgel, C.; Lepoutre, J.P.; Gunata, Z.,
Volatile composition of red wine from cv. Kalecik Karasi grown in central Anatolia,
Food Chem., 2004, 85, 2, 207-213, https://doi.org/10.1016/j.foodchem.2003.06.008
. [all data]
Boido, Lloret, et al., 2003
Boido, E.; Lloret, A.; Medina, K.; Fariña, L.; Carrau, f.; Versini, G.; Dellacassa, E.,
Aroma composition of Vitis vinifera Cv. Tannat: the typical red wine from Uruguay,
J. Agric. Food Chem., 2003, 51, 18, 5408-5413, https://doi.org/10.1021/jf030087i
. [all data]
Nurgel, Erten, et al., 2002
Nurgel, C.; Erten, H.; Canbas, A.; Cabaroglu, T.; Selli, S.,
Contribution by Saccharomyces cerevisiae yeasts to fermentation and flavour compounds in wines from cv. Kalecik karasi grape,
J. Inst. Brew., 2002, 108, 1, 68-72, https://doi.org/10.1002/j.2050-0416.2002.tb00126.x
. [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]
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]
Notes
Go To: Top, Van Den Dool and Kratz RI, polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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