Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:06 UTC |
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Update date | 2015-07-20 23:22:56 UTC |
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Primary ID | FDB015868 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Propenyl phenylacetate |
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Description | 2-Propenyl 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. 2-Propenyl phenylacetate is a sweet, fruity, and honey tasting compound. Based on a literature review very few articles have been published on 2-Propenyl phenylacetate. |
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CAS Number | 1797-74-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C11H12O2 |
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IUPAC name | prop-2-en-1-yl 2-phenylacetate |
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InChI Identifier | InChI=1S/C11H12O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2 |
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InChI Key | ZCDYAMJXVAUTIM-UHFFFAOYSA-N |
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Isomeric SMILES | C=CCOC(=O)CC1=CC=CC=C1 |
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Average Molecular Weight | 176.2118 |
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Monoisotopic Molecular Weight | 176.083729628 |
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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 | Not Available |
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Ontology |
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Disposition | 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-Propenyl phenylacetate, non-derivatized, GC-MS Spectrum | splash10-004i-0900000000-933cb8074ca2bf3472b3 | Spectrum | GC-MS | 2-Propenyl phenylacetate, non-derivatized, GC-MS Spectrum | splash10-0006-9100000000-646b8c316cbe73398d54 | Spectrum | GC-MS | 2-Propenyl phenylacetate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-10bb6fc9d1f1d1892d00 | Spectrum | GC-MS | 2-Propenyl phenylacetate, non-derivatized, GC-MS Spectrum | splash10-004i-0900000000-933cb8074ca2bf3472b3 | Spectrum | GC-MS | 2-Propenyl phenylacetate, non-derivatized, GC-MS Spectrum | splash10-0006-9100000000-646b8c316cbe73398d54 | Spectrum | GC-MS | 2-Propenyl phenylacetate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-10bb6fc9d1f1d1892d00 | Spectrum | Predicted GC-MS | 2-Propenyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-b27e2880b03a2949ee4f | Spectrum | Predicted GC-MS | 2-Propenyl 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 | splash10-004l-4900000000-44c838cb757b40ba5490 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9300000000-98fd1b7afc7fc03a69a6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-b63dcbd7858dbff5b5bc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00p0-2900000000-c69ee1934aed4bf9af90 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kr-4900000000-7795c98f020a4817243c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014u-9600000000-caea430688f30c35a4e0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002f-8900000000-dfcb685bce16b56425b7 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9200000000-df673db1f07d0ea10d62 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-72aa8c10d030b3fd5557 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9000000000-f6e7e9ce8de840809c83 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9000000000-5ad167046c2b923d6ace | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-345556e6708cf63e28a3 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 14946 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 15717 |
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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 | HMDB36905 |
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CRC / DFC (Dictionary of Food Compounds) ID | FDG02-B:KKC89-M |
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EAFUS ID | 120 |
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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 | rw1002911 |
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SuperScent ID | 15717 |
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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 | |
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