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, 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 | Innowax | DB-Wax | CP-Wax 57 CB |
Column length (m) | 60. | 30. | 30. | 30. | 50. |
Carrier gas | Helium | Helium | Helium | Helium | Hydrogen |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.20 |
Tstart (C) | 60. | 40. | 40. | 35. | |
Tend (C) | 220. | 240. | 250. | 230. | 150. |
Heat rate (K/min) | 3. | 6. | 6. | 3. | 4. |
Initial hold (min) | 5. | 1. | 2. | 5. | |
Final hold (min) | 25. | 5. | 4. | 5. | 17.5 |
I | 1810. | 1810. | 1828. | 1812. | 1800. |
Reference | Duarte, Dias, et al., 2010 | Mallia, Escher, et al., 2009 | Seo, Kim, et al., 2009 | Zhao, Xu, et al., 2009 | Callejon, Morales, et al., 2008 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Innowax | DB-Wax | DB-Wax | DB-Wax | DB-Wax Etr |
Column length (m) | 30. | 30. | 30. | 30. | 60. |
Carrier gas | He | He | N2 | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 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) | 200. | 230. | 230. | 230. | 230. |
Heat rate (K/min) | 10. | 4. | 4. | 6. | 2. |
Initial hold (min) | 5. | 2. | 2. | 2. | 5. |
Final hold (min) | 15. | 5. | 15. | 15. | 100. |
I | 1815. | 1801. | 1801. | 1812. | 1828. |
Reference | Kaypak and Avsar, 2008 | Xu, Fan, et al., 2007 | Fan and Qian, 2006 | Fan and Qian, 2006, 2 | Ibarz, Ferreira, et al., 2006 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-Innowax | DB-Wax | HP-Innowax | Stabilwax | Stabilwax |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | He | N2 | He | H2 | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 0.5 | 0.25 | 0.25 | 0.5 | 0.5 |
Tstart (C) | 40. | 40. | 40. | 40. | 40. |
Tend (C) | 200. | 230. | 240. | 280. | 280. |
Heat rate (K/min) | 2. | 4. | 5. | 6. | 6. |
Initial hold (min) | 3. | 2. | 5. | 5. | 5. |
Final hold (min) | 15. | 5. | 15. | 5. | 5. |
I | 1807. | 1807. | 1808. | 1786. | 1785. |
Reference | Komes, Ulrich, et al., 2006 | Fan and Qian, 2005 | Isogai, Utsunomiya, et al., 2005 | Jirovetz, Buchbauer, et al., 2005 | Jirovetz, Buchbauer, et al., 2005, 2 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Innowax | DB-Wax | Innowax FSC | DB-Wax | DB-Wax |
Column length (m) | 60. | 60. | 60. | 30. | 30. |
Carrier gas | He | He | Helium | He | H2 |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.5 | |
Tstart (C) | 60. | 40. | 60. | 40. | 40. |
Tend (C) | 240. | 220. | 220. | 185. | 200. |
Heat rate (K/min) | 5. | 3. | 4. | 4. | 4. |
Initial hold (min) | 5. | 10. | 4. | 5. | |
Final hold (min) | 30. | 20. | |||
I | 1822. | 1827. | 1838. | 1809. | 1837. |
Reference | Joichi, Yomogida, et al., 2005 | López, Ezpeleta, et al., 2004 | Lourens, Reddy, et al., 2004 | Lee and Noble, 2003 | López, Ortín, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | FFAP | DB-Wax | Supelcowax-10 |
Column length (m) | 60. | 60. | 30. | 60. | 30. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | 1. | 0.25 | 0.25 | |
Tstart (C) | 40. | 60. | 35. | 40. | 70. |
Tend (C) | 220. | 180. | 240. | 200. | 240. |
Heat rate (K/min) | 3. | 3. | 5. | 2. | 5. |
Initial hold (min) | 10. | 4. | 3. | 8. | |
Final hold (min) | 10. | 20. | |||
I | 1813. | 1821. | 1778. | 1798. | 1771. |
Reference | Hayata, Sakamoto, et al., 2002 | Ito, Sugimoto, et al., 2002 | Lecanu, Ducruet, et al., 2002 | Wei, Mura, et al., 2001 | Kim, Kim, et al., 2000 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Supelcowax-10 | DB-Wax | DB-Wax | Carbowax 20M | HP-Innowax |
Column length (m) | 60. | 30. | 60. | 60. | 25. |
Carrier gas | He | H2 | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 0.5 | 0.25 | 0.5 | |
Tstart (C) | 60. | 60. | 40. | 40. | 35. |
Tend (C) | 280. | 245. | 200. | 190. | 250. |
Heat rate (K/min) | 4. | 3. | 2. | 2. | 4. |
Initial hold (min) | 3. | 2. | 5. | ||
Final hold (min) | 20. | ||||
I | 1799. | 1808. | 1811. | 1851. | 1803. |
Reference | Korány, Mednyánszky, et al., 2000 | Kotseridis and Baumes, 2000 | Umano, Hagi, et al., 2000 | 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 | Supelcowax-10 | Carbowax 20M | Carbowax 20M | DB-Wax | HP-Innowax |
Column length (m) | 60. | 60. | 60. | 30. | 25. |
Carrier gas | H2 | He | He | N2 | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.25 | 0.32 |
Phase thickness (μm) | 0.5 | 0.5 | 0.5 | 0.25 | |
Tstart (C) | 35. | 40. | 40. | 45. | 35. |
Tend (C) | 250. | 190. | 190. | 220. | 250. |
Heat rate (K/min) | 5. | 2. | 2. | 3. | 4. |
Initial hold (min) | 5. | 5. | 5. | ||
Final hold (min) | 20. | ||||
I | 1862. | 1851. | 1851. | 1829. | 1803. |
Reference | Campeanu, Burcea, et al., 1998 | Ferreira, Ardanuy, et al., 1998 | Ferreira, Lopez, et al., 1998 | Mölleken, Sinnwell, et al., 1998 | Ong and Acree, 1998 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | PEG-20M | DB-Wax | Supelcowax-10 | Carbowax 20M |
Column length (m) | 60. | 60. | 60. | 60. | 60. |
Carrier gas | H2 | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | |||
Tstart (C) | 60. | 70. | 50. | 40. | 60. |
Tend (C) | 220. | 210. | 200. | 200. | 180. |
Heat rate (K/min) | 3. | 3. | 3. | 3. | 2. |
Initial hold (min) | 3. | 4. | |||
Final hold (min) | 40. | 30. | |||
I | 1796. | 1822. | 1828. | 1839. | 1788. |
Reference | Werkhoff, Güntert, et al., 1998 | Awano, Honda, et al., 1997 | Wada and Shibamoto, 1997 | Wong and Lai, 1996 | Kawakami, Ganguly, et al., 1995 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary |
---|---|---|---|
Active phase | Carbowax 20M | DB-Wax | DB-Wax |
Column length (m) | 50. | 60. | 60. |
Carrier gas | He | He | He |
Substrate | |||
Column diameter (mm) | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | |
Tstart (C) | 60. | 30. | 30. |
Tend (C) | 180. | 180. | 180. |
Heat rate (K/min) | 2. | 2. | 2. |
Initial hold (min) | 4. | 4. | 4. |
Final hold (min) | |||
I | 1788. | 1794. | 1794. |
Reference | Kawakami, Kobayashi, et al., 1993 | Takeoka and Butter, 1989 | Takeoka and Butter, 1989 |
Comment | 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.
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,
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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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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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Changes in the Aroma Compounds of Sake during Aging,
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Volatile components of tea-scented modern roses and ancient Chinese roses,
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Characterization of odor-active compounds in Californian Chardonnay wines using GC-olfactometry and GC-mass spectrometry,
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López, Ortín, et al., 2003
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Impact odorants of different young white wines from the Canary islands,
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Hayata, Sakamoto, et al., 2002
Hayata, Y.; Sakamoto, T.; Kozuka, H.; Sakamoto, K.; Osajima, Y.,
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Ito, Sugimoto, et al., 2002
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Lecanu, Ducruet, et al., 2002
Lecanu, L.; Ducruet, V.; Jouquand, C.; Gratadoux, J.J.; Feigenbaum, A.,
Optimization of headspace solid-phase microextraction (SPME) for the odor analysis of surface-ripened cheese,
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Wei, Mura, et al., 2001
Wei, A.; Mura, K.; Shibamoto, T.,
Antioxidative activity of volatile chemicals extracted from beer,
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Kim, Kim, et al., 2000
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Determination of floral fragrances of Rosa hybrida using solid-phase trapping-solvent extraction and gas chromatography-mass spectrometry,
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Korány, Mednyánszky, et al., 2000
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Identification of impact odorants in Bordeaux red grape juice, in the commercial yeast used for its fermentation, and in the produced wine,
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Umano, Hagi, et al., 2000
Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T.,
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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,
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Campeanu, Burcea, et al., 1998
Campeanu, G.; Burcea, M.; Doneanu, C.; Namolosanu, I.; Visan, L.,
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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,
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Mölleken, Sinnwell, et al., 1998
Mölleken, U.; Sinnwell, V.; Kubeczka, K.-H.,
Essential oil composition of Smyrnium olusatrum,
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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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Werkhoff, Güntert, et al., 1998
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Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits,
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Awano, Honda, et al., 1997
Awano, K.; Honda, T.; Ogawa, T.; Suzuki, S.; Matsunaga, Y.,
Volatile components of Phalaenopsis schilleriana Rehb. f.,
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Wada and Shibamoto, 1997
Wada, K.; Shibamoto, T.,
Isolation and identification of volatile compounds from a wine using solid phase extraction, gas chromatography, and gas chromatography/mass spectrometry,
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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,
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Notes
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- 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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