2-Ethenylphenol
PubChem CID: 135442
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| Compound Synonyms | 2-Ethenylphenol, 2-vinylphenol, 695-84-1, Vinylphenol, 2-HYDROXYSTYRENE, Phenol, 2-ethenyl-, Phenol, ethenyl-, o-Hydroxystyrene, 31257-96-2, 2-ethenyl-phenol, I4M2EJN11W, DTXSID50873443, o-Vinylphenol, UNII-I4M2EJN11W, 2-vinyl-phenol, 2-ethenyl phenol, 2-hydroxy styrene, EINECS 250-539-2, SCHEMBL20076, DTXCID6038324, AKOS015995591, FV28708, HS-5574, DB-261448, CS-0136689, NS00022038, EN300-50361, E91838, 2-Ethenylphenol, 2-Hydroxystyrene, o-Hydroxystyrene, Q27280437, 857-581-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | C=Ccccccc6O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Benzene and substituted derivatives |
| 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 . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Styrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 98.7 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethenylphenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | JESXATFQYMPTNL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (2-Hydroxyphenyl)ethylene, 2-Ethenylphenol, 9CI, 2-Hydroxystyrene, 2-vinylphenol |
| Esol Class | Soluble |
| Functional Groups | cC=C, cO |
| Compound Name | 2-Ethenylphenol |
| Exact Mass | 120.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 120.058 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 120.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H8O/c1-2-7-5-3-4-6-8(7)9/h2-6,9H,1H2 |
| Smiles | C=CC1=CC=CC=C1O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Source_db:fooddb_chem_all