2-Phenylethyl Acetate Details
:
IUPAC Name
2-phenylethyl acetate
:Chemical Class
Ester
:CAS Registry Number
103-45-7
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 7654 |
| Molecular Weight (g/mol) | 164.201 |
| Molecular Formula | C10H12O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| IUPAC Name | 2-phenylethyl acetate |
| Canonical SMILES | CC(=O)OCCc1ccccc1 |
| PUBCHEM IUPAC INCHIKEY | MDHYEMXUFSJLGV-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 26.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 1.925 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Non-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 4.25439 g/kg_body_weight |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | CES1,ACSS2,ACSS1,ACHE,CES2,ALDH2,ALDH1B1,ALDH9A1,AOX1,PGR,CA2,CYP3A4,DYT10,ALDH3B1,ALDH3B2,MPO,CYP19A1,ABCB1,CYP2E1,CYP17A1,ALDH1A3,PON2,PON3,ASPA,BCHE |
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 | 103-45-7 | NA | NA | NA | NA | NA |
| 2 | 103-45-7 | NA | NA | NA | NA | NA |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 103-45-7 | 2-Phenylethyl Acetate |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)