Acetic acid, 2-phenylethyl ester

Formula: C₁₀H₁₂O₂
Molecular weight: 164.2011
IUPAC Standard InChI: InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
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
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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 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
T_start (C)		40.	40.	40.	60.
T_end (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
T_start (C)	60.	60.	60.	40.	40.
T_end (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
T_start (C)	40.	40.	60.	35.	50.
T_end (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
T_start (C)	40.	40.	40.	30.	40.
T_end (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
T_start (C)	60.	40.	35.	60.	35.
T_end (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.
T_start (C)	70.	60.	50.	40.	35.
T_end (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
T_start (C)	35.	35.	40.	40.	40.
T_end (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)
T_start (C)	0.	50.
T_end (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

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, J. Agric. Food Chem., 2009, 57, 16, 7464-7472, https://doi.org/10.1021/jf9002158 . [all data]

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, J. Agric. Food Chem., 2009, 57, 3, 915-923, https://doi.org/10.1021/jf802054y . [all data]

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), J. Agric. Food Chem., 2009, 57, 15, 6596-6602. [all data]

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, Eur. Food Res. Technol., 2007, https://doi.org/10.1007/s00217-007-0623-y . [all data]

Mohottalage, Tabacchi, et al., 2007
Mohottalage, S.; Tabacchi, R.; Guerin, P.M., Components from Sri Lankan Piper betle L. leaf oil and their analogues showing toxicity against the housefly, Musca domestica, Flavour Fragr. J., 2007, 22, 2, 130-138, https://doi.org/10.1002/ffj.1770 . [all data]

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., Sci. Agr.; (Piracicaba Praz.), 2007, 64, 4, 428-432. [all data]

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, Food Chem., 2007, 101, 1, 236-240, https://doi.org/10.1016/j.foodchem.2006.01.022 . [all data]

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, J. Chromatogr. A, 2007, 1147, 2, 224-240, https://doi.org/10.1016/j.chroma.2007.02.052 . [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]

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 . [all data]

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, J. Agric. Food Chem., 2006, 54, 2, 485-488, https://doi.org/10.1021/jf0511190 . [all data]

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, Chemistry and Biodiversity, 2005, 2, 7, 837-865, https://doi.org/10.1002/cbdv.200590062 . [all data]

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, J. Agric. Food Chem., 2005, 53, 4, 953-958, https://doi.org/10.1021/jf048521j . [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]

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 . [all data]

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 . [all data]

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, Flavour Fragr. J., 2004, 19, 2, 145-148, https://doi.org/10.1002/ffj.1284 . [all data]

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, J. Agric. Food Chem., 2003, 51, 2, 433-442, https://doi.org/10.1021/jf020373e . [all data]

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, J. Am. Soc. Brew. Chem., 2003, 61, 1, 23-32, retrieved from http://www.asbcnet.org/Journal/samplepdfs/0127-01R.pdf. [all data]

Bos, Koulman, et al., 2002
Bos, R.; Koulman, A.; Woerdenbag, H.J.; Quax, W.J.; Pras, N., Volatile components from Anthriscus sylvestris (L.) Hoffm., J. Chromatogr. A, 2002, 966, 1-2, 233-238, https://doi.org/10.1016/S0021-9673(02)00704-5 . [all data]

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, Am. Chem. Soc. Symp. Ser., 2001, 782, 73-87. [all data]

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, J. Chromatogr. A, 2000, 902, 2, 389-404, https://doi.org/10.1016/S0021-9673(00)00863-3 . [all data]

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 . [all data]

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, J. Sci. Food Agric., 1999, 79, 11, 1461-1467, https://doi.org/10.1002/(SICI)1097-0010(199908)79:11<1461::AID-JSFA388>3.0.CO;2-K . [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 . [all data]

Ong and Acree, 1998
Ong, P.K.C.; Acree, T.E., Gas chromatography/olfactory analysis of lychee (Litchi chinesis Sonn.), J. Agric. Food Chem., 1998, 46, 6, 2282-2286, https://doi.org/10.1021/jf9801318 . [all data]

Ong, Acree, et al., 1998
Ong, P.K.C.; Acree, T.E.; Lavin, E.H., Characterization of volatiles in rambutan fruit (Nephelium lappaceum L.), J. Agric. Food Chem., 1998, 46, 2, 611-615, https://doi.org/10.1021/jf970665t . [all data]

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 . [all data]

Peppard, 1992
Peppard, T.L., Volatile flavor constituents of Monstera deliciosa, J. Agric. Food Chem., 1992, 40, 2, 257-262, https://doi.org/10.1021/jf00014a018 . [all data]

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:

T_end Final temperature

T_start Initial temperature
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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