2-Pentanol Details
:
IUPAC Name
pentan-2-ol
:Chemical Class
Alcohol
:CAS Registry Number
6032-29-7
:Description
:Fragrance Type
lemon
Physical and Chemical properties
| PUBCHEM ID | 22386 |
| Molecular Weight (g/mol) | 88.1482 |
| Molecular Formula | C5H12O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| IUPAC Name | pentan-2-ol |
| Canonical SMILES | CCCC(C)O |
| PUBCHEM IUPAC INCHIKEY | JYVLIDXNZAXMDK-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 20.2 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 1.348 |
| 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 | 1.13728 g/kg_body_weight |
| Ocular Irritancy | Severe |
| 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 | 6032-29-7 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 6032-29-7 | 2-Pentanol |
Compound Image
2D Structure
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