Cis-beta-ocimene Details
: IUPAC Name
(3Z)-3,7-dimethylocta-1,3,6-triene
:Chemical Class
:CAS Registry Number
3338-55-4
:Description
:Fragrance Type
herbaceous
Physical and Chemical properties
| PUBCHEM ID | 5320250 |
| Molecular Weight (mg/mol) | 136.234 |
| Molecular Formula | C10H16 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 3 |
| IUPAC Name | (3Z)-3,7-dimethylocta-1,3,6-triene |
| Canonical SMILES | C=C/C(C)=C/C/C=C(C)/C |
| PUBCHEM IUPAC INCHIKEY | IHPKGUQCSIINRJ-NTMALXAHSA-N |
| Solubility Level | 3 |
| Vapour Pressure | 0.017 |
Absorption and Metabolism information
| XLOGP3 AA | 4.3 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.634 |
| EXT CYP2D6#Prediction | 0 |
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 | 1.21143 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 | 3338-55-4 | |||||
| 2 | 3338-55-4 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 3338-55-4 | Cis-beta-ocimene |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Bergot mint | Kiran | Mentha citrata Kiran essential oil | |
| 2 | Hyssopus | Hyssopus officinalis essential oil | ||
| 3 | Chikras | Chukrasia tabularis essential oil | ||
| 4 | Pitanga | Eugenia uniflora essential oil | ||
| 5 | Matricaria chamomilla | Matricaria chamomilla essential oil |
Compound Image
2D Structure
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