Fenchyl acetate Details
:
IUPAC Name
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
:Chemical Class
Monoterpene
:CAS Registry Number
:Description
:Fragrance Type
mild, sweet, and fir-like odor
Physical and Chemical properties
| PUBCHEM ID | 107217 |
| Molecular Weight (g/mol) | 196.29 |
| Molecular Formula | " C12H20O2" |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| IUPAC Name | (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate |
| Canonical SMILES | CC(=O)OC1C(C2CCC1(C2)C)(C)C |
| PUBCHEM IUPAC INCHIKEY | JUWUWIGZUVEFQB-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 3.1 |
| CACTVS TPSA | 26.3 Ų |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | FALSE |
| AlogP98 | 2.489 |
| EXT CYP2D6#Prediction | FALSE |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 5.35354 g/kg_body_weight |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | FALSE |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
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| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Anti-microbial | 63 | 38046311 | Fenchyl acetate | |
| 2 | Anti-inflammatory | 15 | 38046311 | Fenchyl acetate | |
| 3 | Antioxidant | 38 | 38046311 | Fenchyl acetate | |
| 4 | Cytotoxic | 38046311 | Fenchyl acetate | ||
| 5 | Anti-Asthmatic | 38046311 | Fenchyl acetate |
Compound Image
2D Structure
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