cis-3-Hexenyl butanoate Details
:
IUPAC Name
[(Z)-hex-3-enyl] butanoate
:Chemical Class
Ester
:CAS Registry Number
16491-36-4
:Description
:Fragrance Type
green, fruity, buttery odour
Physical and Chemical properties
| PUBCHEM ID | 5352438 |
| CAS Registry Number | 16491-36-4 |
| Aroma Threshold | |
| Molecular Weight (g/mol) | 170.25 |
| Molecular Formula | C10H18O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| IUPAC Name | [(Z)-hex-3-enyl] butanoate |
| Canonical SMILES | CCCC(=O)OCC/C=CCC |
| PUBCHEM IUPAC INCHIKEY | ZCHOPXVYTWUHDS-WAYWQWQTSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 2.7 |
| CACTVS TPSA | 26.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | True |
| AlogP98 | 2.94 |
| EXT CYP2D6#Prediction | False |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 6.1861 |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | False |
| 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. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
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Compound Image
2D Structure
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