Delta-Elemene Details
:
IUPAC Name
(3S,4R)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 12004383 |
| Molecular Weight (g/mol) | 204.351 |
| Molecular Formula | C15H24 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 3 |
| IUPAC Name | (3S,4R)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene |
| Canonical SMILES | C=CC1(C)CC/C(C(C)C)=CC1C(=C)C |
| PUBCHEM IUPAC INCHIKEY | MXDMETWAEGIFOE-GJZGRUSLSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -1.351 |
Absorption and Metabolism information
| XLOGP3 AA | 5.3 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 4.734 |
| 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 | 1.91138 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes | CASP3, HIF1A, EIF4G1, EIF4E, CDC25C, ERCC1, ROCK2, ROCK1, MAPK8, BCL2, BIRC5, AGT, XIAP, TP53, VEGFC, CDK1, MTOR, FLT4, CDH1, RHOA, ANXA5, PTGS2 |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
