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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Normal alkane RI, non-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 | DB-5 | OV-1 | HP-5 MS | DB-1 MS | RTX-5 MS |
Column length (m) | 60. | 30. | 30. | 30. | 30. |
Carrier gas | Helium | Helium | Helium | Helium | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 40. | 40. | 40. | 60. | |
Tend (C) | 240. | 300. | 250. | 250. | 200. |
Heat rate (K/min) | 6. | 4. | 4. | 6. | 2. |
Initial hold (min) | 2. | 2. | 1. | 2. | |
Final hold (min) | 5. | 10. | 5. | 4. | 10. |
I | 1250. | 1224. | 1255. | 1223. | 1257. |
Reference | Mallia, Escher, et al., 2009 | Nibret and Wink, 2009 | Raffo, Kelderer, et al., 2009 | Seo, Kim, et al., 2009 | Edris, Chizzola, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | ZB-5 | DB-5 | HP-5 | RTX-5 | DB-5 |
Column length (m) | 30. | 30. | 25. | 10. | 30. |
Carrier gas | Helium | H2 | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.2 | 0.18 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.33 | 0.2 | 0.25 |
Tstart (C) | 60. | 60. | 60. | 40. | 40. |
Tend (C) | 220. | 300. | 240. | 275. | 250. |
Heat rate (K/min) | 4. | 3. | 3. | 50. | 4. |
Initial hold (min) | 5. | 0.5 | 2. | ||
Final hold (min) | 20. | 0.5 | 5. | ||
I | 1264. | 1224. | 1258. | 1264. | 1260. |
Reference | Mohottalage, Tabacchi, et al., 2007 | Moreno, Lima, et al., 2007 | Oliveira, Leitão, et al., 2007 | Setkova, Risticevic, et al., 2007 | Xu, Fan, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | DB-5 | DB-5 | DB-5 | BPX-5 |
Column length (m) | 30. | 30. | 30. | 13.5 | 25. |
Carrier gas | He | N2 | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.22 |
Phase thickness (μm) | 1. | 1. | 0.25 | 0.25 | |
Tstart (C) | 40. | 40. | 60. | 35. | 50. |
Tend (C) | 250. | 230. | 280. | 225. | 320. |
Heat rate (K/min) | 4. | 6. | 5. | 6. | 5. |
Initial hold (min) | 2. | 2. | 0.5 | 3. | 5. |
Final hold (min) | 15. | 15. | 2. | ||
I | 1260. | 1257. | 1260. | 1255. | 1269. |
Reference | Fan and Qian, 2006 | Fan and Qian, 2006, 2 | Ozel, Gogus, et al., 2006 | de Souza, Vásquez, et al., 2006 | Dickschat, Martens, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | DB-5 | DB-5 | HP-5 | ZB-5 |
Column length (m) | 30. | 30. | 30. | 60. | 60. |
Carrier gas | N2 | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 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. | 30. | 40. |
Tend (C) | 240. | 250. | 280. | 260. | 260. |
Heat rate (K/min) | 4. | 4. | 8. | 2. | 6. |
Initial hold (min) | 2. | 2. | 2. | 4.6 | |
Final hold (min) | 5. | 28. | 1. | ||
I | 1265. | 1260. | 1267. | 1261.4 | 1268. |
Reference | El-Sayed, Heppelthwaite, et al., 2005 | Fan and Qian, 2005 | Jelén, Krawczyk, et al., 2005 | Leffingwell and Alford, 2005 | Jürgens and Dötterl, 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | SPB-5 | OV-101 | DB-5 | DB-5 |
Column length (m) | 30. | 30. | 12. | 30. | 30. |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.249 | 0.32 | 0.32 | 0.249 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.32 | 0.25 | 0.5 |
Tstart (C) | 60. | 40. | 35. | 60. | 35. |
Tend (C) | 300. | 220. | 225. | 300. | 275. |
Heat rate (K/min) | 3. | 5. | 6. | 3. | 6. |
Initial hold (min) | 1. | 3. | |||
Final hold (min) | 20. | 5. | |||
I | 1256. | 1260. | 1228. | 1256. | 1269. |
Reference | Woerdenbag, Windono, et al., 2004 | Ledauphin, Guichard, et al., 2003 | Murakami, Goldstein, et al., 2003 | Bos, Koulman, et al., 2002 | Rouseff, Jella, et al., 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-5 | DB-5 | DB-1 | BP-5 | HP-1 |
Column length (m) | 60. | 30. | 25. | 50. | 25. |
Carrier gas | He | H2 | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.32 | 0.20 |
Phase thickness (μm) | 0.25 | 0.5 | 0.25 | 1. | |
Tstart (C) | 70. | 60. | 50. | 40. | 35. |
Tend (C) | 240. | 245. | 290. | 190. | 250. |
Heat rate (K/min) | 5. | 3. | 4. | 2. | 4. |
Initial hold (min) | 8. | 3. | 5. | ||
Final hold (min) | 20. | 20. | |||
I | 1252. | 1260. | 1256. | 1265. | 1233. |
Reference | Kim, Kim, et al., 2000 | Kotseridis and Baumes, 2000 | Koulman, 1999 | Lopez, Ferreira, et al., 1999 | Ong and Acree, 1999 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-1 | HP-1 | SPB-1 | DB-1 | DB-1 |
Column length (m) | 25. | 25. | 50. | 30. | 30. |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.2 | 0.25 | 0.25 |
Phase thickness (μm) | 0.33 | 1.0 | 1.0 | ||
Tstart (C) | 35. | 35. | 40. | 40. | 40. |
Tend (C) | 250. | 250. | 200. | 250. | 250. |
Heat rate (K/min) | 4. | 4. | 3. | 3. | 3. |
Initial hold (min) | 3. | ||||
Final hold (min) | 30. | 30. | 30. | ||
I | 1233. | 1227. | 1224. | 1226. | 1233. |
Reference | Ong and Acree, 1998 | Ong, Acree, et al., 1998 | Wong and Lai, 1996 | Peppard, 1992 | Peppard, 1992 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary |
---|---|---|
Active phase | DB-1 | DB-1 |
Column length (m) | 50. | 50. |
Carrier gas | ||
Substrate | ||
Column diameter (mm) | 0.32 | 0.32 |
Phase thickness (μm) | ||
Tstart (C) | 0. | 50. |
Tend (C) | 250. | 250. |
Heat rate (K/min) | 3. | 3. |
Initial hold (min) | ||
Final hold (min) | ||
I | 1223. | 1224. |
Reference | Habu, Flath, et al., 1985 | Habu, Flath, et al., 1985 |
Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-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.
Mallia, Escher, et al., 2009
Mallia, S.; Escher, F.; Dubois, S.; Schieberle, P.; Schlichtherle-Cerny, H.,
Characterization and quantification of odor-active compounds in unsaturated fatty acid/conjugated linoleic acid (UFA/CLA)-enriched butter and in conventional butter during storage and induced oxidation,
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Nibret and Wink, 2009
Nibret, E.; Wink, M.,
Volatile components of four Ethiopian Artemisia species extracts and their in vitro antipatrypanosomal and cytotoxic activities,
Phytomedicine, 2009, 00, 0, 000-000. [all data]
Raffo, Kelderer, et al., 2009
Raffo, A.; Kelderer, M.; Paoletti, F.; Zanella, A.,
Impact of innovative controlled atmosphere storage technologies and postharvest treatment on volatile compound production in Cv. Pinova apples,
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Seo, Kim, et al., 2009
Seo, S.-M.; Kim, J.; Lee, S.-G.; Shin, C.-H.; Shin, S.-C.; Park, I.-K.,
Fumigant antitermitic activity of plant essential oils and components from Aiowan (Trachyspermum ammi), Allspice (Pimenta dioica), Caraway (Carum carvi), Dill (Anethum graveolens), Geranium (Pelargonium graveolens), and Litsea (Litsea cubeba( oils against Japanese termite (Reticulitermes speratus Kolbe),
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Edris, Chizzola, et al., 2007
Edris, A.E.; Chizzola, R.; Franz, C.,
Isolation and characterization of the volatile aroma compounds from the concrete headspace and the absolute of Jasminum sambac (L.) Ait. (Oleaceae) flowers grown in Egypt,
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Mohottalage, Tabacchi, et al., 2007
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Components from Sri Lankan Piper betle L. leaf oil and their analogues showing toxicity against the housefly, Musca domestica,
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Moreno, Lima, et al., 2007
Moreno, P.R.H.; Lima, M.E.L.; Sobral, M.; Young, M.C.M.; Cordeiro, I.; Apel, M.A.A.; Limberger, R.P.; Henriques, A.T.,
Essential oil composition of fruit colour varieties of Eugenia brasiliensis Lam.,
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Oliveira, Leitão, et al., 2007
Oliveira, D.R.; Leitão, G.G.; Bizzo, H.R.; Lopes, D.; Alviano, D.S.; Alviano, C.S.; Leitão, S.G.,
Chemical and antimicrobial analyses of essential oil of Lippia origanoides H.B.K,
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Setkova, Risticevic, et al., 2007
Setkova, L.; Risticevic, S.; Pawliszyn, J.,
Rapid headspace solid-phase microextraction-gas chromatographic?time-of-flight mass spectrometric method for qualitative profiling of ice wine volatile fraction II: Classification of Canadian and Czech ice wines using statistical evaluation of the data,
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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,
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Fan and Qian, 2006
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Characterization of Aroma Compounds of Chinese Wuliangye and Jiannanchun Liquors by Aroma Extract Dilution Analysis,
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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,
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Ozel, Gogus, et al., 2006
Ozel, M.Z.; Gogus, F.; Lewis, A.C.,
Comparison of direct thermal desorption with water distillation and superheated water extraction for the analysis of volatile components of Rosa damascena Mill. using GCxGC-TOF/MS,
Anal. Chim. Acta., 2006, 566, 2, 172-177, https://doi.org/10.1016/j.aca.2006.03.014
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de Souza, Vásquez, et al., 2006
de Souza, M.D.C.A.; Vásquez, P.; del Mastro, N.L.; Acree, T.E.; Lavin, E.H.,
Characterization and cachaca and rum aroma,
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Dickschat, Martens, et al., 2005
Dickschat, J.S.; Martens, T.; Brinkhoff, T.; Simon, M.; Schulz, S.,
Volatiles released by a Streptomyces species isolated from the North Sea,
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El-Sayed, Heppelthwaite, et al., 2005
El-Sayed, A.M.; Heppelthwaite, V.J.; Manning, L.M.; Gibb, A.R.; Suckling, D.M.,
Volatile constituents of fermented sugar baits and their attraction to lepidopteran species,
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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
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Jelén, Krawczyk, et al., 2005
Jelén, H.H.; Krawczyk, J.; Larsen, T.O.; Jarosz, A.; Golebniak, B.,
Main compounds responsible for off-odour of strawberries infected by Phytophthora cactorum,
Lett. Appl. Microbiol., 2005, 40, 4, 255-259, https://doi.org/10.1111/j.1472-765X.2005.01668.x
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Leffingwell and Alford, 2005
Leffingwell, J.C.; Alford, E.D.,
Volatile constituents of Perique tobacco,
Electron. J. Environ. Agric. Food Chem., 2005, 4, 2, 899-915. [all data]
Jürgens and Dötterl, 2004
Jürgens, A.; Dötterl, S.,
Chemical composition of anther volatiles in Ranunculaceae: genera-specific profiles in Aemone, Aquilegia, Caltha, Pulsatilla, Ranunculus, and Trollius species,
American Journal of Botany, 2004, 91, 12, 1969-1980, https://doi.org/10.3732/ajb.91.12.1969
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Woerdenbag, Windono, et al., 2004
Woerdenbag, H.J.; Windono, T.; Bos, R.; Riswan, S.; Quax, W.J.,
Composition of the essential oils of Kaempferia rotunda L. and Kaempferia angustifolia Roscoe rhizomes from Indonesia,
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Ledauphin, Guichard, et al., 2003
Ledauphin, J.; Guichard, H.; Saint-Clair, J.-F.; Picoche, B.; Barillier, D.,
Chemical and sensorial aroma characterization of freshly distilled calvados. 2. Identification of volatile compounds and key odorants,
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Murakami, Goldstein, et al., 2003
Murakami, A.A.; Goldstein, H.; Navarro, A.; Seabrooks, J.R.; Ryder, D.S.,
Investigation of beer flavor by gas chromatography-olfactometry,
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Bos, Koulman, et al., 2002
Bos, R.; Koulman, A.; Woerdenbag, H.J.; Quax, W.J.; Pras, N.,
Volatile components from Anthriscus sylvestris (L.) Hoffm.,
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Rouseff, Jella, et al., 2001
Rouseff, R.; Jella, P.; Bazemore, R.; Yang, J.-J.,
Aroma active internal standards for gas chromatography-olfactometry of grapefruit juices,
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Kim, Kim, et al., 2000
Kim, H.-J.; Kim, K.; Kim, N.-S.; Lee, D.-S.,
Determination of floral fragrances of Rosa hybrida using solid-phase trapping-solvent extraction and gas chromatography-mass spectrometry,
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Kotseridis and Baumes, 2000
Kotseridis, Y.; Baumes, R.,
Identification of impact odorants in Bordeaux red grape juice, in the commercial yeast used for its fermentation, and in the produced wine,
J. Agric. Food Chem., 2000, 48, 2, 400-406, https://doi.org/10.1021/jf990565i
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Koulman, 1999
Koulman, A.,
Podophyllotoxin: a study of biosynthesis, evolution, function, and use of podophyllotoxin and related lignans, University Library Groningen, Nederlands, 1999, 188, retrieved from http://www.ub.rug.nl/eldoc/dis/science/a.koulman/. [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,
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. [all data]
Ong and Acree, 1999
Ong, P.K.C.; Acree, T.E.,
Similarities in the aroma chemistry of Gewürztraminer variety wines and lychee (Litchi chinesis Sonn.) fruit,
J. Agric. Food Chem., 1999, 47, 2, 665-670, https://doi.org/10.1021/jf980452j
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Ong and Acree, 1998
Ong, P.K.C.; Acree, T.E.,
Gas chromatography/olfactory analysis of lychee (Litchi chinesis Sonn.),
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Ong, Acree, et al., 1998
Ong, P.K.C.; Acree, T.E.; Lavin, E.H.,
Characterization of volatiles in rambutan fruit (Nephelium lappaceum L.),
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Wong and Lai, 1996
Wong, K.C.; Lai, F.Y.,
Volatile constituents from the fruits of four Syzygium species grown in Malaysia,
Flavour Fragr. J., 1996, 11, 1, 61-66, https://doi.org/10.1002/(SICI)1099-1026(199601)11:1<61::AID-FFJ539>3.0.CO;2-1
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Peppard, 1992
Peppard, T.L.,
Volatile flavor constituents of Monstera deliciosa,
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Habu, Flath, et al., 1985
Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F.,
Volatile components of Rooibos tea (Aspalathus linearis),
J. Agric. Food Chem., 1985, 33, 2, 249-254, https://doi.org/10.1021/jf00062a024
. [all data]
Notes
Go To: Top, Normal alkane RI, non-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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