8,9-Didehydronootkatone Details
:
IUPAC Name
Dehydronootkatone
:Chemical Class
:CAS Registry Number
5090-63-1
:Description
:Fragrance Type
citrus
Physical and Chemical properties
| PUBCHEM ID | 71586808 |
| Molecular Weight (g/mol) | 216.325 |
| Molecular Formula | C15H20O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| IUPAC Name | Dehydronootkatone |
| Canonical SMILES | C=C(C)[C@@H]2/C=CC1=CC(=O)C[C@@H](C)[C@]1(C)C2 |
| PUBCHEM IUPAC INCHIKEY | PHRADXUJOZKVDN-JMSVASOKSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -3.592 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 25.78 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.307 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Single-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 | 0.783965 |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | NA |
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 | 5090-63-1 | |||||
| 2 | 5090-63-1 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 5090-63-1 | 8,9-Didehydronootkatone |
Compound Image
2D Structure
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