Cis-Pinenehydrate Details
:
IUPAC Name
(1S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptan-4-ol
:Chemical Class
:CAS Registry Number
35408-04-9
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 1268143 |
| Molecular Weight (g/mol) | 154.249 |
| Molecular Formula | C10H18O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| IUPAC Name | (1S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptan-4-ol |
| Canonical SMILES | CC1(C)C2CCC(C)(O)C1C2 |
| PUBCHEM IUPAC INCHIKEY | YYWZKGZIIKPPJZ-QXFUBDJGSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 2.1 |
| CACTVS TPSA | 20.2 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 1.906 |
| 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 | 5.28598 g/kg_body_weight |
| Ocular Irritancy | Severe |
| 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 | 35408-04-9 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 35408-04-9 | Cis-Pinenehydrate |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Lavendula angustifolia | Sher-e-Kashmir | Lavandula angustifolia sher-e-Kashmir essential oil |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)