cis-3-Hexenyl phenylacetate Details
: IUPAC Name
[(Z)-hex-3-enyl] 2-phenylacetate
:Chemical Class
:CAS Registry Number
42436-07-7
:Description
:Fragrance Type
banana
Physical and Chemical properties
| PUBCHEM ID | 5367698 |
| Molecular Weight (mg/mol) | 218.292 |
| Molecular Formula | C14H18O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| IUPAC Name | [(Z)-hex-3-enyl] 2-phenylacetate |
| Canonical SMILES | CC/C=C/CCOC(=O)Cc1ccccc1 |
| PUBCHEM IUPAC INCHIKEY | FJKFIIYSBXHBCT-ARJAWSKDSA-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 | 3.516 |
| EXT CYP2D6#Prediction | 1 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 1.97317 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
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 | 42436-07-7 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 42436-07-7 | cis-3-Hexenyl phenylacetate |
Compound Image
2D Structure
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