Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:49 UTC |
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Update date | 2019-11-26 03:08:43 UTC |
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Primary ID | FDB013613 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Phenethyl phenylacetate |
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Description | Phenethyl phenylacetate 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. Phenethyl phenylacetate is a sweet, balsam, and floral tasting compound. Phenethyl phenylacetate has been detected, but not quantified in, lindens (Tilia). This could make phenethyl phenylacetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Phenethyl phenylacetate. |
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CAS Number | 102-20-5 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C16H16O2 |
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IUPAC name | 2-phenylethyl 2-phenylacetate |
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InChI Identifier | InChI=1S/C16H16O2/c17-16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2 |
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InChI Key | ZOZIRNMDEZKZHM-UHFFFAOYSA-N |
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Isomeric SMILES | O=C(CC1=CC=CC=C1)OCCC1=CC=CC=C1 |
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Average Molecular Weight | 240.297 |
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Monoisotopic Molecular Weight | 240.115029756 |
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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 | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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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Predicted GC-MS | Phenethyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9100000000-a76f4bc6bd89012b376a | Spectrum | Predicted GC-MS | Phenethyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Phenethyl phenylacetate, 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 | splash10-0006-0790000000-68c03babc02eb30cea69 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0aor-0910000000-5a141b839856d468a229 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ar3-8910000000-dfa56d5059bd534d932f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kr-0970000000-469d21479b4bf27da048 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kr-2910000000-fb0ee669adfdc8671c65 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014u-8900000000-e1e358b493bb99bb53a8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052f-0890000000-5d2adb0f2c6f2b539df3 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0abc-4900000000-0eac4734e89a642211f0 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9200000000-64f45e71bfacaa3dab7d | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-1190000000-e4a3ca2778c7b74f7634 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9320000000-bcc956a5c396cdd3734b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-83386ad3a19b980afab0 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 7319 |
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ChEMBL ID | CHEMBL3183441 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 7601 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB35009 |
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CRC / DFC (Dictionary of Food Compounds) ID | FDG02-B:JFO83-U |
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EAFUS ID | 2972 |
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Dr. Duke ID | 2-PHENYLETHYLPHENYLACETATE |
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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 | rw1010111 |
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SuperScent ID | 7601 |
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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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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 | |
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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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