Record Information |
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Version | 1.0 |
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Creation date | 2015-05-07 21:01:07 UTC |
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Update date | 2019-11-26 03:22:09 UTC |
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Primary ID | FDB031103 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | phenylethylbenzoate |
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Description | 2-phenylethyl benzoate, also known as benzylcarbinyl benzoate, is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. 2-phenylethyl benzoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-phenylethyl benzoate is a balsam, floral, and honey tasting compound found in ceylon cinnamon and linden, which makes 2-phenylethyl benzoate a potential biomarker for the consumption of these food products. |
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CAS Number | 94-47-3 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C15H14O2 |
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IUPAC name | 2-phenylethyl benzoate |
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InChI Identifier | InChI=1S/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2 |
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InChI Key | OSORMYZMWHVFOZ-UHFFFAOYSA-N |
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Isomeric SMILES | O=C(OCCC1=CC=CC=C1)C1=CC=CC=C1 |
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Average Molecular Weight | 226.2705 |
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Monoisotopic Molecular Weight | 226.099379692 |
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Classification |
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Description | Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
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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 | Benzoic acids and derivatives |
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Direct Parent | Benzoic acid esters |
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Alternative Parents | |
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Substituents | - Benzoate ester
- Benzoyl
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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: 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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GC-MS | 2-Phenylethyl benzoate, non-derivatized, GC-MS Spectrum | splash10-0udi-4900000000-47ec2ba2cea1fcfe861f | Spectrum | GC-MS | 2-Phenylethyl benzoate, non-derivatized, GC-MS Spectrum | splash10-0udi-4900000000-47ec2ba2cea1fcfe861f | Spectrum | Predicted GC-MS | 2-Phenylethyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-8900000000-d989cb75436c7bb68af9 | Spectrum | Predicted GC-MS | 2-Phenylethyl benzoate, 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 | splash10-056r-0690000000-125947ae36dcad3a1dc4 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0910000000-134e8f40597cacccb249 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-6900000000-da512814836c53609701 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0490000000-abd5484986085eb0f684 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00fr-2920000000-2411317c0ade17452b67 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fb9-9700000000-a5fc3483f7c0f1516c84 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0920000000-da4ddafb3dd6d5fcc1b3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-4900000000-d892c819d5644925b54c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-9700000000-10a42656893b123b2097 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0190000000-5ba788c974ba03089830 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00b9-9400000000-b83ca00e9a7a0df0b8a7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-88efe8a01d6b816df1b1 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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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 | Not Available |
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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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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 | Not Available |
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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 | |
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