kessane Details
:
IUPAC Name
(1S,2R,5R,6R,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 11310616 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 222.37 |
| Molecular Formula | C15H26O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| IUPAC Name | (1S,2R,5R,6R,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane |
| Canonical SMILES | C[C@@H]1CC[C@@H]2[C@@H]1C[C@H]3CC[C@@]2(OC3(C)C)C |
| PUBCHEM IUPAC INCHIKEY | "QRVMFXFSGYDNJI-HVNMYJMUSA-N " |
| Solubility Level | 2 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 3.8 |
| CACTVS TPSA | 9.2 Ų |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | TRUE |
| AlogP98 | 3.511 |
| EXT CYP2D6#Prediction | FALSE |
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 | 4.05573 g/kg_body_weight |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | TRUE |
| 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. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|
Compound Image
2D Structure
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