caryophillene oxide Details
:
IUPAC Name
(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane
:Chemical Class
Sesquiterpene
:CAS Registry Number
1139-30-6
:Description
:Fragrance Type
sweet fruity aroma
Physical and Chemical properties
| PUBCHEM ID | 1742210 |
| CAS Registry Number | 1139-30-6 |
| Aroma Threshold | |
| Molecular Weight (g/mol) | 220.35 |
| Molecular Formula | C15H24O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| IUPAC Name | (1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane |
| Canonical SMILES | C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@H]1O2 |
| PUBCHEM IUPAC INCHIKEY | NVEQFIOZRFFVFW-RGCMKSIDSA-N |
| Solubility Level | 2 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 3.6 |
| CACTVS TPSA | 12.5 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | True |
| AlogP98 | 3.519 |
| 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 | 1.16835 |
| 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
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)