3-Butenol Details
:
IUPAC Name
but-3-en-1-ol
:Chemical Class
Alcohol
:CAS Registry Number
627-27-0
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 69389 |
| Molecular Weight (g/mol) | 72.1057 |
| Molecular Formula | C4H8O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| IUPAC Name | but-3-en-1-ol |
| Canonical SMILES | C=CCCO |
| PUBCHEM IUPAC INCHIKEY | ZSPTYLOMNJNZNG-UHFFFAOYSA-N |
| Solubility Level | 5 |
| Vapour Pressure | 0.266 |
Absorption and Metabolism information
| XLOGP3 AA | 0.6 |
| CACTVS TPSA | 20.2 |
| BBB Level | 2 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 0.58 |
| EXT CYP2D6#Prediction | 0 |
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 | 1.03688 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| 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. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 627-27-0 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 627-27-0 | 3-Butenol |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)