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 | FDB010540 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | 4-Vinylphenol |
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Description | Flavour component of tea; flavouring ingredient
4-hydroxystyrene occurs frequently in different ciders, wines, foods and berries, e.g. cloudberry. Styrene is a prohapten metabolized in the skin by aryl hydrocarbon hydroxylase (AHH, EC 1.14.14.1) to styrene epoxide acting as the true hapten. Styrene occurs in nature and as a synthetic product.(PMID: 6713846). 4-Vinylphenol is found in many foods, some of which are asparagus, highbush blueberry, tea, and beer. |
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CAS Number | 2628-17-3 |
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Structure | |
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Synonyms | Synonym | Source |
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4-Vinylphenol | ChEBI | p-Hydroxystyrene | ChEBI | p-Vinylphenol | ChEBI | (4-Hydroxyphenyl)ethylene | db_source | 4-Ethenylphenol | biospider | 4-Ethenylphenol, 9CI | db_source | 4-Hydroxystyrene | db_source | FEMA 3739 | db_source | Methyl angolensate | biospider | P-hydroxystyrene | biospider | P-vinyl-phenol | biospider | P-vinylphenol | biospider | Para-vinyl phenol | biospider | Phenol, 4-ethenyl- | biospider | Phenol, 4-ethenyl- (9CI) | biospider | Phenol, p-vinyl- | biospider | Poly(4-hydroxystyrene) | biospider | Poly(4-vinylphenol) | biospider |
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Predicted Properties | |
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Chemical Formula | C8H8O |
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IUPAC name | 4-ethenylphenol |
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InChI Identifier | InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2 |
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InChI Key | FUGYGGDSWSUORM-UHFFFAOYSA-N |
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Isomeric SMILES | OC1=CC=C(C=C)C=C1 |
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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-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 | |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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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 | Solid | |
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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 | Mp 68-69° | DFC |
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Boiling Point | Not Available | |
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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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GC-MS | 4-Vinlyphenol, non-derivatized, GC-MS Spectrum | splash10-0006-0900000000-78e97f8689a1bddce8d1 | Spectrum | GC-MS | 4-Vinlyphenol, non-derivatized, GC-MS Spectrum | splash10-004l-1900000000-aabb90db206495e1949c | Spectrum | GC-MS | 4-Vinlyphenol, non-derivatized, GC-MS Spectrum | splash10-0006-0900000000-78e97f8689a1bddce8d1 | Spectrum | GC-MS | 4-Vinlyphenol, non-derivatized, GC-MS Spectrum | splash10-004l-1900000000-aabb90db206495e1949c | Spectrum | Predicted GC-MS | 4-Vinlyphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-6900000000-e4b2ae72210dba8376c5 | Spectrum | Predicted GC-MS | 4-Vinlyphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00fu-8900000000-96525d05990bd44a73e6 | Spectrum | Predicted GC-MS | 4-Vinlyphenol, 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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MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , negative | splash10-014i-0900000000-4748791daa3cc6db33cb | 2020-07-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0900000000-b529604eb0086ce7d85a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-2900000000-cc4e2accb5dbfca1223a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9300000000-1a680f497983265f7000 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-992515c0effcfff51739 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-adf06e57ffef41aa20d0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014r-9600000000-7855fd6420cc0a980f56 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0900000000-2c381eb3871f5dbd6a94 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00xr-9800000000-e2093cd31e1a5d12f825 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0v00-9000000000-dd7dfadb6034e83a56c0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-972f865a96261dcb891a | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-3900000000-cc2986e6d45482e40a36 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0i2d-9000000000-6a5b5c88ab894e1f7233 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 56234 |
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ChEMBL ID | CHEMBL349881 |
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KEGG Compound ID | C05627 |
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Pubchem Compound ID | 62453 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 1883 |
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Phenol-Explorer ID | 706 |
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DrugBank ID | Not Available |
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HMDB ID | HMDB04072 |
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CRC / DFC (Dictionary of Food Compounds) ID | FCN76-C:FCN76-C |
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EAFUS ID | 3854 |
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Dr. Duke ID | 4-VINYL-PHENOL |
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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 | 2628-17-3 |
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GoodScent ID | rw1005801 |
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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 | Flavor | Citations |
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almond shell |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| chemical |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| phenolic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| medical |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| almondshell |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
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Files |
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MSDS | show |
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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). — Rothwell JA, Pérez-Jiménez J, Neveu V, Medina-Ramon A, M'Hiri N, Garcia Lobato P, Manach C, Knox K, Eisner R, Wishart D, Scalbert A. (2013) Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database, 10.1093/database/bat070.
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