Benzyl 2-methylpropanoate Details
: IUPAC Name
Benzylisobutyrate
:Chemical Class
:CAS Registry Number
103-28-6
:Description
:Fragrance Type
fruity-floral
Physical and Chemical properties
| PUBCHEM ID | 7646 |
| Molecular Weight (mg/mol) | 178.233 |
| Molecular Formula | C11H14O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| IUPAC Name | Benzylisobutyrate |
| Canonical SMILES | CC(C)C(=O)OCc1ccccc1 |
| PUBCHEM IUPAC INCHIKEY | UIKJRDSCEYGECG-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.57 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 43.37 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.733 |
| 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 | 2.92152 |
| 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 | 103-28-6 | |||||
| 2 | 103-28-6 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 103-28-6 | Benzyl 2-methylpropanoate |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)