Hexanol Details
: IUPAC Name
hexan-1-ol
:Chemical Class
:CAS Registry Number
111-27-3
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 8103 |
| Molecular Weight (mg/mol) | 102.175 |
| Molecular Formula | C6H14O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| IUPAC Name | hexan-1-ol |
| Canonical SMILES | CCCCCCO |
| PUBCHEM IUPAC INCHIKEY | ZSIAUFGUXNUGDI-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | -0.058 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 20.2 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 1.883 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 2.22811 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 | 111-27-3 | AKR1B8 | Rattus norvegicus | [AKR1B8 protein co-treated with NADP] affects the oxidation of 1-hexanol | affects^cotreatment|affects^oxidation | 18845131 |
| 2 | 111-27-3 | GRIA3 | 1-hexanol results in decreased activity of GRIA3 protein | decreases^activity | 11429388 | |
| 3 | 111-27-3 | SHAW | Drosophila melanogaster | [1-hexanol binds to SHAW protein] inhibits the reaction [SHAW protein results in increased transport of Potassium] | affects^binding|decreases^reaction|increases^transport | 14503874 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 111-27-3 | Hexanol |
Plant Variety and Essential oils
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)