Butyric acid, phenyl ester Details
: IUPAC Name
Phenylbutyrate
:Chemical Class
Acid
:CAS Registry Number
4346-18-3
:Description
:Fragrance Type
floral aroma
Physical and Chemical properties
| PUBCHEM ID | 20354 |
| Molecular Weight (mg/mol) | 164.206 |
| Molecular Formula | C10H12O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| IUPAC Name | Phenylbutyrate |
| Canonical SMILES | CCCC(=O)Oc1ccccc1 |
| PUBCHEM IUPAC INCHIKEY | IGVPBCZDHMIOJH-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.436 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 26.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 2.72 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 1.60689 |
| Ocular Irritancy | Severe |
| 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 | 4346-18-3 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 4346-18-3 | Butyric acid, phenyl ester |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)