cis-3-Hexenol Details
:
IUPAC Name
(Z)-hex-3-en-1-ol
:Chemical Class
Alcohol
:CAS Registry Number
928-96-1
:Description
:Fragrance Type
powerful, grassy-green odour
Physical and Chemical properties
| PUBCHEM ID | 5281167 |
| CAS Registry Number | 928-96-1 |
| Aroma Threshold | |
| Molecular Weight (g/mol) | C6H12O |
| Molecular Formula | 100.16 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| IUPAC Name | (Z)-hex-3-en-1-ol |
| Canonical SMILES | CC/C=CCCO |
| PUBCHEM IUPAC INCHIKEY | UFLHIIWVXFIJGU-ARJAWSKDSA-N |
| Solubility Level | 4 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 1.3 |
| CACTVS TPSA | 20.2 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | False |
| AlogP98 | 1.438 |
| EXT CYP2D6#Prediction | False |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 3.26705 |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | False |
| Effected Human Genes |
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. | 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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