Beta-Elemene Details
:
IUPAC Name
(1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
:Chemical Class
Sesquiterpene
:CAS Registry Number
515-13-9
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 6918391 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| 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 | (1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane |
| Canonical SMILES | C=CC1(C)CCC(C(=C)C)CC1C(=C)C |
| PUBCHEM IUPAC INCHIKEY | OPFTUNCRGUEPRZ-QLFBSQMISA-N |
| Solubility Level | 2 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 6.1 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 4.788 |
| 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 | 5.55382 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| 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 |
Compound Biological Activity
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 515-13-9 | Beta-Elemene |
Plant Variety and Essential oils
Compound Image
2D Structure
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