Benzyl ethanoate Details
:
IUPAC Name
Benzylacetate
:Chemical Class
:CAS Registry Number
140-11-4
:Description
:Fragrance Type
Jasmine
Physical and Chemical properties
| PUBCHEM ID | 8785 |
| Molecular Weight (g/mol) | 150.179 |
| Molecular Formula | C9H10O2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| IUPAC Name | Benzylacetate |
| Canonical SMILES | CC(=O)OCc1ccccc1 |
| PUBCHEM IUPAC INCHIKEY | QUKGYYKBILRGFE-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.075 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 20.23 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 1.604 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 3.39384 |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | NA |
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 | 140-11-4 | ENPP2 | Homo sapiens | benzyl acetate results in increased expression of ENPP2 mRNA | increases^expression | 22952646 |
| 2 | 140-11-4 | ENPP2 | Homo sapiens | benzyl acetate results in increased expression of ENPP2 protein | increases^expression | 22952646 |
| 3 | 140-11-4 | MMP9 | Homo sapiens | benzyl acetate results in increased expression of MMP9 mRNA | increases^expression | 22952646 |
| 4 | 140-11-4 | MMP9 | Homo sapiens | benzyl acetate results in increased expression of MMP9 protein | increases^expression | 22952646 |
| 5 | 140-11-4 | PPP3CA | Homo sapiens | benzyl acetate results in increased cleavage of and results in increased activity of PPP3CA protein | increases^activity|increases^cleavage | 22952646 |
| 6 | 140-11-4 | ENPP2 | Homo sapiens | benzyl acetate results in increased expression of ENPP2 mRNA | increases^expression | 22952646 |
| 7 | 140-11-4 | ENPP2 | Homo sapiens | benzyl acetate results in increased expression of ENPP2 protein | increases^expression | 22952646 |
| 8 | 140-11-4 | MMP9 | Homo sapiens | benzyl acetate results in increased expression of MMP9 mRNA | increases^expression | 22952646 |
| 9 | 140-11-4 | MMP9 | Homo sapiens | benzyl acetate results in increased expression of MMP9 protein | increases^expression | 22952646 |
| 10 | 140-11-4 | PPP3CA | Homo sapiens | benzyl acetate results in increased cleavage of and results in increased activity of PPP3CA protein | increases^activity|increases^cleavage | 22952646 |
| 11 | 140-11-4 | ENPP2 | Homo sapiens | benzyl acetate results in increased expression of ENPP2 mRNA | increases^expression | 22952646 |
| 12 | 140-11-4 | ENPP2 | Homo sapiens | benzyl acetate results in increased expression of ENPP2 protein | increases^expression | 22952646 |
| 13 | 140-11-4 | MMP9 | Homo sapiens | benzyl acetate results in increased expression of MMP9 mRNA | increases^expression | 22952646 |
| 14 | 140-11-4 | MMP9 | Homo sapiens | benzyl acetate results in increased expression of MMP9 protein | increases^expression | 22952646 |
| 15 | 140-11-4 | PPP3CA | Homo sapiens | benzyl acetate results in increased cleavage of and results in increased activity of PPP3CA protein | increases^activity|increases^cleavage | 22952646 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 140-11-4 | Benzyl ethanoate |
Compound Image
2D Structure
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