Decanol Details
: IUPAC Name
decan-1-ol
:Chemical Class
Alcohol
:CAS Registry Number
112-30-1
:Description
:Fragrance Type
fruity
Physical and Chemical properties
| PUBCHEM ID | 8174 |
| Molecular Weight (mg/mol) | 158.281 |
| Molecular Formula | C10H22O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 8 |
| IUPAC Name | decan-1-ol |
| Canonical SMILES | CCCCCCCCCCO |
| PUBCHEM IUPAC INCHIKEY | MWKFXSUHUHTGQN-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -2.07 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 20.2 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.707 |
| 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 | 3.39081 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | FAR2, FAR1, AWAT2, AGPS, AWAT1 |
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 | 112-30-1 | AKR1B8 | Rattus norvegicus | [AKR1B8 protein co-treated with NADP] affects the oxidation of n-decyl alcohol | affects^cotreatment|affects^oxidation | 18845131 |
| 2 | 112-30-1 | AKR1B8 | Rattus norvegicus | [AKR1B8 protein co-treated with NADP] affects the oxidation of n-decyl alcohol | affects^cotreatment|affects^oxidation | 18845131 |
| 3 | 112-30-1 | CFTR | Homo sapiens | n-decyl alcohol results in increased activity of CFTR protein | increases^activity | 14967738 |
| 4 | 112-30-1 | CFTR | Homo sapiens | n-decyl alcohol results in increased activity of CFTR protein | increases^activity | 14967738 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 112-30-1 | Decanol |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Horsechestnut | Aesculus hippocastanum essential oil | ||
| 2 | Snowbell | styrax officinalis essential oil |
Compound Image
2D Structure
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