1,8-Cineole Details
:
IUPAC Name
(1S,4R,5S)-2,2,4-trimethyl-3-oxabicyclo[2.2.2]octan-5-ol
:Chemical Class
Monoterpene
:CAS Registry Number
:Description
:Fragrance Type
mint
Physical and Chemical properties
| PUBCHEM ID | 6857383 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 170.249 |
| Molecular Formula | C10H18O2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| IUPAC Name | (1S,4R,5S)-2,2,4-trimethyl-3-oxabicyclo[2.2.2]octan-5-ol |
| Canonical SMILES | CC1(C)OC2(C)CCC1CC2O |
| PUBCHEM IUPAC INCHIKEY | YVCUGZBVCHODNB-OYNCUSHFSA-N |
| Solubility Level | 4 |
| Vapour Pressure | -1.857 |
Absorption and Metabolism information
| XLOGP3 AA | 1.2 |
| CACTVS TPSA | 29.5 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 1.18 |
| 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 | 3.56913 g/kg_body_weight |
| Ocular Irritancy | Severe |
| 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. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 1,8-Cineole |
Plant Variety and Essential oils
Compound Image
2D Structure
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