Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:00 UTC |
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Update date | 2015-07-20 22:20:19 UTC |
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Primary ID | FDB008261 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | Ethyl phenylglycidate |
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Description | Ethyl phenylglycidate, also known as 3-EPG, belongs to the class of organic compounds known as oxirane carboxylic acids. Oxirane carboxylic acids are compounds containing an oxirane ring bearing a carboxylic acid group. Based on a literature review a small amount of articles have been published on Ethyl phenylglycidate. |
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CAS Number | 54276-44-7 |
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Structure | |
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Synonyms | Synonym | Source |
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Ethyl phenylglycidic acid | Generator | 3-EPG | MeSH | Aldehyde C16 special (misleading) | HMDB | FEMA 2454 | HMDB | Ethyl 3-phenyloxirane-2-carboxylic acid | Generator | Ethyl 3-phenylglycidate | MeSH | Ethyl phenylglycidate | db_source |
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Predicted Properties | |
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Chemical Formula | C11H12O3 |
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IUPAC name | ethyl 3-phenyloxirane-2-carboxylate |
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InChI Identifier | InChI=1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3 |
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InChI Key | GOMAKLPNAAZVCJ-UHFFFAOYSA-N |
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Isomeric SMILES | CCOC(=O)C1OC1C1=CC=CC=C1 |
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Average Molecular Weight | 192.2112 |
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Monoisotopic Molecular Weight | 192.07864425 |
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Classification |
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Description | Belongs to the class of organic compounds known as oxirane carboxylic acids. Oxirane carboxylic acids are compounds containing an oxirane ring bearing a carboxylic acid group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Epoxides |
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Sub Class | Oxirane carboxylic acids and derivatives |
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Direct Parent | Oxirane carboxylic acids |
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Alternative Parents | |
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Substituents | - Benzenoid
- Oxirane carboxylic acid
- Monocyclic benzene moiety
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Source: Biological location: |
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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 68.74%; H 6.29%; O 24.97% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp18 162-164° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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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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Predicted GC-MS | Ethyl phenylglycidate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014l-9700000000-cfa28aee7f0af35742a0 | Spectrum | Predicted GC-MS | Ethyl phenylglycidate, 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 | splash10-0006-1900000000-952dfb32684f240a025e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-4900000000-68079eced0544da68b4c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6u-9500000000-3615222b836c117d854a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0007-5900000000-ddb471fcf4de72e9aa25 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-4900000000-0504b0b367e1b410e361 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014j-9800000000-90ddb1ad649a04805c6d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-2900000000-d6839e010f03308974b1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kf-6900000000-966f4c2c505121284c1b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-06b782adb0056125cd7c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kf-3900000000-807212cdd19ecfd41e36 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014j-4900000000-f8790aa0657f2f3f053b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-9700000000-5b0606dd46200e232cb7 | 2021-09-23 | 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 | DFG77-T:DFG87-W |
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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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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 | 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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