Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:06 UTC |
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Update date | 2015-07-21 06:46:20 UTC |
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Primary ID | FDB020542 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Phenyl acetate |
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Description | Phenyl acetate, also known as acetylphenol, belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Phenyl acetate is a phenolic tasting compound. Based on a literature review a significant number of articles have been published on Phenyl acetate. |
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CAS Number | 122-79-2 |
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Structure | |
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Synonyms | Synonym | Source |
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Acetic acid,phenyl ester | ChEBI | Acetylphenol | ChEBI | Phenol acetate | ChEBI | Acetate,phenyl ester | Generator | Phenol acetic acid | Generator | Phenyl acetic acid | Generator | Acetates | HMDB | Acetic acid phenyl ester | HMDB | Acetic acid, phenyl ester | HMDB | Acetoxybenzene | HMDB | Acetyl phenol | HMDB | FEMA 3958 | HMDB | Fenylester kyseliny octove | HMDB | Phenyl ester OF acetic acid | HMDB | Phenyl ester of acetic acid | biospider |
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Predicted Properties | |
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Chemical Formula | C8H8O2 |
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IUPAC name | phenyl acetate |
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InChI Identifier | InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3 |
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InChI Key | IPBVNPXQWQGGJP-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)OC1=CC=CC=C1 |
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Average Molecular Weight | 136.1479 |
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Monoisotopic Molecular Weight | 136.0524295 |
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Classification |
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Description | Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol esters |
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Sub Class | Not Available |
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Direct Parent | Phenol esters |
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Alternative Parents | |
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Substituents | - Phenol ester
- Phenoxy compound
- 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 | 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 | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 70.58%; H 5.92%; O 23.50% | DFC |
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Melting Point | -30 oC | |
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Boiling Point | Bp 196° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | 1.49 | 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 | d44 1.09 | DFC |
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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 | Phenyl acetate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-0b59e893a4f5460e26bb | Spectrum | GC-MS | Phenyl acetate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-46bc16d1beb8d7789c2e | Spectrum | GC-MS | Phenyl acetate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-aa83092457f08d648525 | Spectrum | GC-MS | Phenyl acetate, non-derivatized, GC-MS Spectrum | splash10-0006-9100000000-3a877697eccd11d30a32 | Spectrum | GC-MS | Phenyl acetate, non-derivatized, GC-MS Spectrum | splash10-0006-9200000000-4b4d6e5468823eb64bb2 | Spectrum | GC-MS | Phenyl acetate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-c511fa85854cadfd24e7 | Spectrum | GC-MS | Phenyl acetate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-0b59e893a4f5460e26bb | Spectrum | GC-MS | Phenyl acetate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-46bc16d1beb8d7789c2e | Spectrum | GC-MS | Phenyl acetate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-aa83092457f08d648525 | Spectrum | GC-MS | Phenyl acetate, non-derivatized, GC-MS Spectrum | splash10-0006-9100000000-3a877697eccd11d30a32 | Spectrum | GC-MS | Phenyl acetate, non-derivatized, GC-MS Spectrum | splash10-0006-9200000000-4b4d6e5468823eb64bb2 | Spectrum | GC-MS | Phenyl acetate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-c511fa85854cadfd24e7 | Spectrum | Predicted GC-MS | Phenyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-430a8b427074289f0ff2 | Spectrum | Predicted GC-MS | Phenyl 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 | splash10-000i-4900000000-efe914cd047a67f77941 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000b-9500000000-941129b7d4167227cb1f | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f6t-9000000000-804c6d0cab88699ce538 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000l-5900000000-49b7257e89dc1bbcb2e5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9400000000-263fdbf1ac16f47c6a72 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-f5c0b0b4dd982189ae76 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000f-9500000000-6ee2df3563953c1813d0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9000000000-08485aaf085c13d5129a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-26fe3a54b9ecd96d97d8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-3900000000-739559d29f9d62300138 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kb-9000000000-944653c5e1adaf49b1a1 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-9000000000-7c512313bb952177a17c | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 28969 |
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ChEMBL ID | CHEMBL289559 |
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KEGG Compound ID | C15583 |
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Pubchem Compound ID | 31229 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 8082 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB40733 |
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CRC / DFC (Dictionary of Food Compounds) ID | MTL83-G:MTL83-G |
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EAFUS ID | 2992 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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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 | Not Available |
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GoodScent ID | rw1099401 |
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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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phenolic |
- 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 | show |
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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 | |
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