Alpha-Thujone Details
: IUPAC Name
(1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
:Chemical Class
Monoterpene
:CAS Registry Number
546-80-5
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 261491 |
| Molecular Weight (mg/mol) | 152.233 |
| Molecular Formula | C10H16O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| IUPAC Name | (1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one |
| Canonical SMILES | CC(C)C12CC(=O)C(C)C1C2 |
| PUBCHEM IUPAC INCHIKEY | USMNOWBWPHYOEA-MRTMQBJTSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -0.975 |
Absorption and Metabolism information
| XLOGP3 AA | 2.3 |
| CACTVS TPSA | 17.1 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 1.91 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 0.227828 g/kg_body_weight |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | TAS2R14, TAS2R10 |
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 | 546-80-5 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 546-80-5 | Alpha-Thujone |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Clarysage | Salvia officinalis essential oil | ||
| 2 | Satureja hortensis | Satureja hortensis essential oil |
Compound Image
2D Structure
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