Benzyl Alcohol Details
: IUPAC Name
phenylmethanol
:Chemical Class
Alcohol
:CAS Registry Number
100-51-6
:Description
:Fragrance Type
fruity
Physical and Chemical properties
| PUBCHEM ID | 244 |
| Molecular Weight (mg/mol) | 108.138 |
| Molecular Formula | C7H8O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| IUPAC Name | phenylmethanol |
| Canonical SMILES | OCc1ccccc1 |
| PUBCHEM IUPAC INCHIKEY | WVDDGKGOMKODPV-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 20.2 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 1.225 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.60213 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 100-51-6 | AKR1B8 | Rattus norvegicus | [AKR1B8 protein co-treated with NADP] affects the oxidation of Benzyl Alcohol | affects^cotreatment|affects^oxidation | 18845131 |
| 2 | 100-51-6 | AKR1B8 | Rattus norvegicus | [AKR1B8 protein co-treated with NADP] affects the oxidation of Benzyl Alcohol | affects^cotreatment|affects^oxidation | 18845131 |
| 3 | 100-51-6 | OR43A | Drosophila melanogaster | Benzyl Alcohol binds to OR43A protein | affects^binding | 11481495 |
| 4 | 100-51-6 | OR43A | Drosophila melanogaster | Benzyl Alcohol binds to OR43A protein | affects^binding | 11481495 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 100-51-6 | Benzyl Alcohol |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Horsechestnut | Aesculus hippocastanum essential oil | ||
| 2 | Jasmin | Jasminum sambac essential oil | ||
| 3 | Rose, Damask Rose | Noorjahan | Rosa damascena Noorjahan essential oil | |
| 4 | Rose, Damask Rose | Ranisahiba | Rose Ranisahiba essential oil | |
| 5 | Garden heliotrope | Heliotropium floridum essential oil | ||
| 6 | Lemon verbena | Aloysia citrodora essential oil |
Compound Image
2D Structure
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