Alpha-Fenchol Details
:
IUPAC Name
(1R,3S,4S)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-ol
:Chemical Class
Alcohol
:CAS Registry Number
512-13-0
:Description
:Fragrance Type
camphoraceous
Physical and Chemical properties
| PUBCHEM ID | 439711 |
| Molecular Weight (g/mol) | 154.249 |
| Molecular Formula | C10H18O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| IUPAC Name | (1R,3S,4S)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-ol |
| Canonical SMILES | CC2(C)C1CCC(C)(C1)C2O |
| PUBCHEM IUPAC INCHIKEY | IAIHUHQCLTYTSF-MRTMQBJTSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.432 |
Absorption and Metabolism information
| XLOGP3 AA | 2.5 |
| CACTVS TPSA | 20.2 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 2.11 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.7767 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | CYP2A6 |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 512-13-0 | |||||
| 2 | 512-13-0 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 512-13-0 | Alpha-Fenchol |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Languas galanga | Alpinia galanga essential oil | ||
| 2 | Bulgarian fir | Abies borisii-regis essential oil | ||
| 3 | Abies cephalonica | Abies cephalonica essential oil | ||
| 4 | silver fir | Abies alba essential oil | ||
| 5 | Black cardamom | Amomum subulatum essential oil | ||
| 6 | Sitafal | Annona cherimola essential oil | ||
| 7 | Sitafal | Annona cherimola essential oil | ||
| 8 | Sitafal | Annona cherimola essential oil | ||
| 9 | Custard apple | Annona reticulata essential oil |
Compound Image
2D Structure
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