1-Hepten-3-Ol Details
: IUPAC Name
hept-1-en-3-ol
:Chemical Class
Alcohol
:CAS Registry Number
4938-52-7
:Description
:Fragrance Type
butter
Physical and Chemical properties
| PUBCHEM ID | 21057 |
| Molecular Weight (mg/mol) | 114.185 |
| Molecular Formula | C7H14O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| IUPAC Name | hept-1-en-3-ol |
| Canonical SMILES | C=CC(O)CCCC |
| PUBCHEM IUPAC INCHIKEY | PZKFYTOLVRCMOA-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | -0.137 |
Absorption and Metabolism information
| XLOGP3 AA | 2 |
| CACTVS TPSA | 20.2 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.072 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.28282 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 | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 4938-52-7 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 4938-52-7 | 1-Hepten-3-Ol |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)