4-Vinylphenol Details
:
IUPAC Name
4-ethenylphenol
:Chemical Class
:CAS Registry Number
2628-17-3
:Description
:Fragrance Type
vanilla
Physical and Chemical properties
| PUBCHEM ID | 62453 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 120.149 |
| Molecular Formula | C8H8O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| IUPAC Name | 4-ethenylphenol |
| Canonical SMILES | C=Cc1ccc(O)cc1 |
| PUBCHEM IUPAC INCHIKEY | FUGYGGDSWSUORM-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | -1.901 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 20.2 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 2.139 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 0.758578 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | None |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 2628-17-3 | 4-Vinylphenol |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Scotch spearmint | Mukta | Mentha X gracilis Mukta essential oil |
Compound Image
2D Structure
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