trans-ocimene Details
:
IUPAC Name
(3E)-3,7-dimethylocta-1,3,6-triene
:Chemical Class
:CAS Registry Number
:Description
:Fragrance Type
Floral
Physical and Chemical properties
| PUBCHEM ID | 5281553 |
| Molecular Weight (g/mol) | 136.23 |
| Molecular Formula | C10H16 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 3 |
| IUPAC Name | (3E)-3,7-dimethylocta-1,3,6-triene |
| Canonical SMILES | CC(=CC/C=C(C)/C=C)C |
| PUBCHEM IUPAC INCHIKEY | IHPKGUQCSIINRJ-CSKARUKUSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 4.3 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | TRUE |
| AlogP98 | 3.634 |
| EXT CYP2D6#Prediction | FALSE |
Toxicological Information
| Mouse Female FDA | Single-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.17301 g/kg_body_weight |
| Ocular Irritancy | Moderate |
| Hepatotoxic#Prediction | FALSE |
| 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 |
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| 1 | ||||||
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| 11 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Cytotoxic | 37259336 | trans-ocimene |
Compound Image
2D Structure
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