Acorone Details
:
IUPAC Name
(1S,4R,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione
:Chemical Class
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 11791204 |
| Molecular Weight (g/mol) | 236.35 |
| Molecular Formula | C15H24O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| IUPAC Name | (1S,4R,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione |
| Canonical SMILES | CC(C)C1C(=O)CC(C)C12CCC(C)C(=O)C2 |
| PUBCHEM IUPAC INCHIKEY | AGUISGUERLMHFF-ZJINVJJNSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -3.181 |
Absorption and Metabolism information
| XLOGP3 AA | 2.9 |
| CACTVS TPSA | 34.1 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.775 |
| 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 | 0.910197 g/kg_body_weight |
| Ocular Irritancy | Moderate |
| Hepatotoxic#Prediction | 0 |
| 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
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | ||||||
| 2 | ||||||
| 3 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Acorone |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Sweet wormwood, Quinghao | CIM-Arogya | Artemisia annua CIM-Arogya essential oil |
Compound Image
2D Structure
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