Cineole Details
: IUPAC Name
2,2,4-trimethyl-3-oxabicyclo[2.2.2]octane
:Chemical Class
Monoterpene
:CAS Registry Number
470-82-6
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 2758 |
| Molecular Weight (mg/mol) | 154.249 |
| Molecular Formula | C10H18O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| IUPAC Name | 2,2,4-trimethyl-3-oxabicyclo[2.2.2]octane |
| Canonical SMILES | CC1(C2CCC(O1)(CC2)C)C |
| PUBCHEM IUPAC INCHIKEY | WEEGYLXZBRQIMU-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -0.239 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 9.2 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.147 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 3.96315 g/kg_body_weight |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 1 |
| 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 | 470-82-6 | |||||
| 2 | 470-82-6 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 470-82-6 | Cineole |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Chamomile, German chamomile, Gule-babuna | Vallary | Chamomilla recutita Vallary essential oil | |
| 2 | Shampoo ginger. Bitter ginger | Zingiber zerumbet essential oil | ||
| 3 | Ginger | Zingiber officinale essential oil |
Compound Image
2D Structure
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