1-Octanol Details
:
IUPAC Name
octan-1-ol
:Chemical Class
Alcohol
:CAS Registry Number
111-87-5
:Description
:Fragrance Type
citrus
Physical and Chemical properties
| PUBCHEM ID | 957 |
| Molecular Weight (g/mol) | 130.228 |
| Molecular Formula | C8H18O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| IUPAC Name | octan-1-ol |
| Canonical SMILES | CCCCCCCCO |
| PUBCHEM IUPAC INCHIKEY | KBPLFHHGFOOTCA-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | -1.082 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 20.2 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.795 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 2.46358 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 | 111-87-5 | CFTR | Homo sapiens | 1-Octanol results in increased activity of CFTR protein | increases^activity | 14967738 |
| 2 | 111-87-5 | CFTR | Homo sapiens | 1-Octanol results in increased activity of CFTR protein mutant form | increases^activity | 14967738 |
| 3 | 111-87-5 | CFTR | Homo sapiens | Glyburide inhibits the reaction [1-Octanol results in increased activity of CFTR protein] | decreases^reaction|increases^activity | 14967738 |
| 4 | 111-87-5 | CFTR | Homo sapiens | N-(2-(4-bromocinnamylamino)ethyl)-5-isoquinolinesulfonamide inhibits the reaction [1-Octanol results in increased activity of CFTR protein] | decreases^reaction|increases^activity | 14967738 |
| 5 | 111-87-5 | CFTR | Homo sapiens | 1-Octanol results in increased activity of CFTR protein | increases^activity | 14967738 |
| 6 | 111-87-5 | CFTR | Homo sapiens | 1-Octanol results in increased activity of CFTR protein mutant form | increases^activity | 14967738 |
| 7 | 111-87-5 | CFTR | Homo sapiens | Glyburide inhibits the reaction [1-Octanol results in increased activity of CFTR protein] | decreases^reaction|increases^activity | 14967738 |
| 8 | 111-87-5 | CFTR | Homo sapiens | N-(2-(4-bromocinnamylamino)ethyl)-5-isoquinolinesulfonamide inhibits the reaction [1-Octanol results in increased activity of CFTR protein] | decreases^reaction|increases^activity | 14967738 |
| 9 | 111-87-5 | CFTR | Homo sapiens | 1-Octanol results in increased activity of CFTR protein | increases^activity | 14967738 |
| 10 | 111-87-5 | CFTR | Homo sapiens | 1-Octanol results in increased activity of CFTR protein mutant form | increases^activity | 14967738 |
| 11 | 111-87-5 | CFTR | Homo sapiens | Glyburide inhibits the reaction [1-Octanol results in increased activity of CFTR protein] | decreases^reaction|increases^activity | 14967738 |
| 12 | 111-87-5 | CFTR | Homo sapiens | N-(2-(4-bromocinnamylamino)ethyl)-5-isoquinolinesulfonamide inhibits the reaction [1-Octanol results in increased activity of CFTR protein] | decreases^reaction|increases^activity | 14967738 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 111-87-5 | 1-Octanol |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Roth | Limnophila rugosa essential oil |
Compound Image
2D Structure
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