Humulene Epoxide Ii Details
:
IUPAC Name
(1R,4E,8E,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene
:Chemical Class
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 10704181 |
| 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,4E,8E,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene |
| Canonical SMILES | C/C2=C/CC(C)(C)/C=CCC1(C)OC1CC2 |
| PUBCHEM IUPAC INCHIKEY | QTGAEXCCAPTGLB-UOAUIWSESA-N |
| Solubility Level | 2 |
| Vapour Pressure | -2.086 |
Absorption and Metabolism information
| XLOGP3 AA | 3.8 |
| CACTVS TPSA | 12.5 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.801 |
| 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 | 0.316261 g/kg_body_weight |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | TNFRSF10B, CXCL8 |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
