2-Benzyl-2-propyl butyrate Details
: IUPAC Name
alpha,alpha-Dimethylphenethylbutyrate
:Chemical Class
:CAS Registry Number
10094-34-5
:Description
:Fragrance Type
fruity aroma
Physical and Chemical properties
| PUBCHEM ID | 24915 |
| Molecular Weight (mg/mol) | 220.314 |
| Molecular Formula | C14H20O2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| IUPAC Name | alpha,alpha-Dimethylphenethylbutyrate |
| Canonical SMILES | CCCC(=O)OC(C)(C)Cc1ccccc1 |
| PUBCHEM IUPAC INCHIKEY | SHSGYHAHMQLYRB-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -2.601 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 20.23 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.631 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Non-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.45745 |
| 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 | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 10094-34-5 | |||||
| 2 | 10094-34-5 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 10094-34-5 | 2-Benzyl-2-propyl butyrate |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)