Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:10 UTC |
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Update date | 2019-11-26 03:03:44 UTC |
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Primary ID | FDB010539 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Vinylphenol |
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Description | 2-vinylphenol is a member of the class of compounds known as styrenes. Styrenes are organic compounds containing an ethenylbenzene moiety. 2-vinylphenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2-vinylphenol can be found in ceylon cinnamon and chinese cinnamon, which makes 2-vinylphenol a potential biomarker for the consumption of these food products. 2-vinylphenol is a phenolic compound found in wine and beer. It is produced by the spoilage yeast Brettanomyces. When it reaches concentrations greater than the sensory threshold, it can give the wine aromas described as barnyard, medicinal, band-aids, and mousy. In wine, 4-vinylphenol can react with other molecules, such as anthocyanidins, to produce new chemical compounds. In white wines vinylphenols are dominant (4-vinylphenol 70-1 150 μg/l, 4-vinylguajacol 10-490 μg/l) whereas, in red wines, it's the corresponding ethyl-phenols . |
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CAS Number | 695-84-1 |
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Structure | |
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Synonyms | Synonym | Source |
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(2-Hydroxyphenyl)ethylene | db_source | 2-Ethenylphenol, 9CI | db_source | 2-Hydroxystyrene | db_source |
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Predicted Properties | |
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Chemical Formula | C8H8O |
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IUPAC name | 2-ethenylphenol |
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InChI Identifier | InChI=1S/C8H8O/c1-2-7-5-3-4-6-8(7)9/h2-6,9H,1H2 |
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InChI Key | JESXATFQYMPTNL-UHFFFAOYSA-N |
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Isomeric SMILES | OC1=CC=CC=C1C=C |
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Average Molecular Weight | 120.1485 |
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Monoisotopic Molecular Weight | 120.057514878 |
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Classification |
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Description | Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. |
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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 | Styrenes |
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Direct Parent | Styrenes |
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Alternative Parents | |
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Substituents | - Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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Ontology | No ontology term |
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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 79.97%; H 6.71%; O 13.32% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp15 165° | 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 | d18 1.06 | DFC |
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Refractive Index | n20D 1.5851 | DFC |
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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 | 2-Vinylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9800000000-db0dc188d7d34a22b04d | 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 | splash10-00di-0900000000-413df47b2ddc83626921 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-5900000000-8e5741cf716a9268d075 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ufr-9200000000-cf040088e7a5b850a108 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-57c140692ae0e2d7949d | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-1900000000-790a7a29cd1936826c79 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9200000000-24335b3d408e7186506c | 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 | FCN70-W:FCN70-W |
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EAFUS ID | Not Available |
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Dr. Duke ID | 2-VINYLPHENOL |
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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 | — 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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