3-Methylpentanol Details
:
IUPAC Name
3-methylpentan-1-ol
:Chemical Class
Alcohol
:CAS Registry Number
589-35-5
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 11508 |
| Molecular Weight (g/mol) | 102.175 |
| Molecular Formula | C6H14O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| IUPAC Name | 3-methylpentan-1-ol |
| Canonical SMILES | CCC(C)CCO |
| PUBCHEM IUPAC INCHIKEY | IWTBVKIGCDZRPL-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | 0.296 |
Absorption and Metabolism information
| XLOGP3 AA | 1.8 |
| CACTVS TPSA | 20.2 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 1.678 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 3.99697 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | GUSB, LRAT, FAR2, NR1I3, ACP2, ACP5, ACPT, PON2, PON1, PON3, KL, MECR, FUCA2, AWAT2, AKR1A1, ALPI, ALPPL2, ZADH2, TP53I3, ADH1B, ADH6, ADHFE1, VAT1L, ADH1A, PAPL |
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 | 589-35-5 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 589-35-5 | 3-Methylpentanol |
Compound Image
2D Structure
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