Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:01 UTC |
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Update date | 2019-11-26 03:06:17 UTC |
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Primary ID | FDB012153 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Phenylethyl acetate |
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Description | 2-Phenylethyl acetate, also known as 2-phenethyl acetic acid or benzylcarbinyl acetate, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Phenylethyl acetate is a sweet, floral, and fruity tasting compound. 2-Phenylethyl acetate is found, on average, in the highest concentration within a few different foods, such as ceylon cinnamons (Cinnamomum verum), red wine, and beer and in a lower concentration in cloves (Syzygium aromaticum) and white wine. 2-Phenylethyl acetate has also been detected, but not quantified in, several different foods, such as grapefruits (Citrus X paradisi), kiwis (Actinidia chinensis), bitter gourds (Momordica charantia), amaranths (Amaranthus), and abiyuches (Crateva religiosa). This could make 2-phenylethyl acetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Phenylethyl acetate. |
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CAS Number | 103-45-7 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Phenethyl acetate | ChEBI | Acetic acid beta-phenylethyl ester | ChEBI | Acetic acid, 2-phenylethyl ester | ChEBI | Acetic acid, phenethyl ester | ChEBI | Benzylcarbinyl acetate | ChEBI | beta-Phenethyl acetate | ChEBI | beta-Phenylethyl acetate | ChEBI | Phenethyl alcohol, acetate | ChEBI | 2-Phenethyl acetic acid | Generator | Acetate b-phenylethyl ester | Generator | Acetate beta-phenylethyl ester | Generator | Acetate β-phenylethyl ester | Generator | Acetic acid b-phenylethyl ester | Generator | Acetic acid β-phenylethyl ester | Generator | Acetate, 2-phenylethyl ester | Generator | Acetate, phenethyl ester | Generator | Benzylcarbinyl acetic acid | Generator | b-Phenethyl acetate | Generator | b-Phenethyl acetic acid | Generator | beta-Phenethyl acetic acid | Generator | Β-phenethyl acetate | Generator | Β-phenethyl acetic acid | Generator | b-Phenylethyl acetate | Generator | b-Phenylethyl acetic acid | Generator | beta-Phenylethyl acetic acid | Generator | Β-phenylethyl acetate | Generator | Β-phenylethyl acetic acid | Generator | Phenethyl alcohol, acetic acid | Generator | 2-Phenylethyl acetic acid | Generator | 2-Phenylethyl acetate, 9ci | HMDB | Acetic acid beta -phenylethyl ester | HMDB | beta -Phenethyl acetate | HMDB | beta -Phenylethyl acetate | HMDB | Ethanol, 2-phenyl-, acetate | HMDB | FEMA 2857 | HMDB | Phenethyl acetate | HMDB | Phenylethyl acetate | HMDB | Phenylethyl acetate-beta | HMDB | 2-Phenylethyl acetate | ChEBI | Phenethyl acetic acid | Generator | β-phenethyl acetate | biospider | β-phenylethyl acetate | biospider | 2-Phenylethyl acetate, 9CI | db_source | Acetic acid β-phenylethyl ester | biospider | Beta-phenethyl acetate | biospider | Beta-phenylethyl acetate | biospider | Phenylethyl acetate-β | biospider | β-phenethyl acetate | Generator | β-phenethyl acetic acid | Generator | β-phenylethyl acetate | Generator | β-phenylethyl acetic acid | Generator |
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Predicted Properties | |
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Chemical Formula | C10H12O2 |
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IUPAC name | 2-phenylethyl acetate |
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InChI Identifier | InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 |
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InChI Key | MDHYEMXUFSJLGV-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)OCCC1=CC=CC=C1 |
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Average Molecular Weight | 164.2011 |
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Monoisotopic Molecular Weight | 164.083729628 |
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Classification |
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Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Not Available |
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Direct Parent | Benzene and substituted derivatives |
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Alternative Parents | |
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Substituents | - Monocyclic benzene moiety
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 73.15%; H 7.37%; O 19.49% | DFC |
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Melting Point | Mp -31.1° | DFC |
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Boiling Point | Bp13 118-120° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | 2.30 | HANSCH,C ET AL. (1995) |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | 2-Phenylethyl acetate, non-derivatized, GC-MS Spectrum | splash10-0a4l-9700000000-7f41ba98b537cb7cccbb | Spectrum | GC-MS | 2-Phenylethyl acetate, non-derivatized, GC-MS Spectrum | splash10-0a4l-7900000000-952d038ccd29fcd2a3f2 | Spectrum | GC-MS | 2-Phenylethyl acetate, non-derivatized, GC-MS Spectrum | splash10-0udl-9700000000-b8614ae98ed2ee102473 | Spectrum | GC-MS | 2-Phenylethyl acetate, non-derivatized, GC-MS Spectrum | splash10-0f6x-9600000000-aeee3186e3cf069e2ea0 | Spectrum | GC-MS | 2-Phenylethyl acetate, non-derivatized, GC-MS Spectrum | splash10-0udi-4900000000-4c2bc6e2ddf9cc5d80cd | Spectrum | GC-MS | 2-Phenylethyl acetate, non-derivatized, GC-MS Spectrum | splash10-0a4l-9700000000-7f41ba98b537cb7cccbb | Spectrum | GC-MS | 2-Phenylethyl acetate, non-derivatized, GC-MS Spectrum | splash10-0a4l-7900000000-952d038ccd29fcd2a3f2 | Spectrum | GC-MS | 2-Phenylethyl acetate, non-derivatized, GC-MS Spectrum | splash10-0udl-9700000000-b8614ae98ed2ee102473 | Spectrum | GC-MS | 2-Phenylethyl acetate, non-derivatized, GC-MS Spectrum | splash10-0f6x-9600000000-aeee3186e3cf069e2ea0 | Spectrum | GC-MS | 2-Phenylethyl acetate, non-derivatized, GC-MS Spectrum | splash10-0udi-4900000000-4c2bc6e2ddf9cc5d80cd | Spectrum | Predicted GC-MS | 2-Phenylethyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9300000000-5097518360999245ecf3 | Spectrum | Predicted GC-MS | 2-Phenylethyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2-Phenylethyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-1900000000-95adbd07b943670352f6 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-1900000000-ddb144347ea8c19f00e7 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-9700000000-dac196c84ec44ca106d8 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-1900000000-95adbd07b943670352f6 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-1900000000-ddb144347ea8c19f00e7 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-9700000000-dac196c84ec44ca106d8 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-4900000000-5c4930d450c32572502a | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9300000000-395f138ac9ca21cc8e7e | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9100000000-44e8d7eea55edf0201a4 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-4900000000-5c4930d450c32572502a | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9300000000-395f138ac9ca21cc8e7e | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9100000000-44e8d7eea55edf0201a4 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9000000000-c01bbbf5bed889264ddb | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-1b234ce3a2fda0adcf5e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9000000000-f251b49599f6045e682a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-1900000000-a0fc8ff6174f0b2b0919 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-5900000000-a85cf40ee4556e18728f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002f-9200000000-c9f467b09ec0ef6a5412 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 21105987 |
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ChEMBL ID | CHEMBL3184025 |
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KEGG Compound ID | C12303 |
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Pubchem Compound ID | 7654 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 31988 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB33945 |
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CRC / DFC (Dictionary of Food Compounds) ID | HDT74-H:HDT75-I |
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EAFUS ID | 2956 |
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Dr. Duke ID | ACETIC-ACID-2-PHENYL-ETHYL-ESTER|PHENYLETHYL-ACETATE|2-PHENETHYLACETATE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00035015 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 103-45-7 |
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GoodScent ID | rw1010031 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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rose |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| honey |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| tobacco |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| floral |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| tropical |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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