(E)-Alpha-Bisabolene Details
:
IUPAC Name
1-methyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexene
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description
:Fragrance Type
coconut
Physical and Chemical properties
| PUBCHEM ID | 5352653 |
| 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 | 1-methyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexene |
| Canonical SMILES | C/C(C)=C/C/C=C(C)/C1C/C=C(C)CC1 |
| PUBCHEM IUPAC INCHIKEY | YHBUQBJHSRGZNF-AUWJEWJLSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -1.884 |
Absorption and Metabolism information
| XLOGP3 AA | 5.2 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 5.275 |
| EXT CYP2D6#Prediction | 1 |
Toxicological Information
| Mouse Female FDA | Single-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 | 2.69535 g/kg_body_weight |
| Ocular Irritancy | Moderate |
| Hepatotoxic#Prediction | 0 |
| 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. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | ||||||
| 2 | ||||||
| 3 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | (E)-Alpha-Bisabolene |
Plant Variety and Essential oils
Compound Image
-Alpha-Bisabolene.png)
2D Structure
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