Trans-Sabinene Hydrate Acetate Details
:
IUPAC Name
[(1R,4R)-4-methyl-1-propan-2-yl-4-bicyclo[3.1.0]hexanyl] acetate
:Chemical Class
Ester
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 6430763 |
| Molecular Weight (g/mol) | 196.286 |
| Molecular Formula | C12H20O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| IUPAC Name | [(1R,4R)-4-methyl-1-propan-2-yl-4-bicyclo[3.1.0]hexanyl] acetate |
| Canonical SMILES | CC(=O)OC1(C)CCC2(C(C)C)CC12 |
| PUBCHEM IUPAC INCHIKEY | MYCFGFMJUUNKBN-PQDIPPBSSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.638 |
Absorption and Metabolism information
| XLOGP3 AA | 2.7 |
| CACTVS TPSA | 26.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 2.285 |
| 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 | Non-Toxic |
| Rat Oral LD50 | 3.34965 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 | ||||||
| 2 | ||||||
| 3 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Trans-Sabinene Hydrate Acetate |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Lemongrass | Praman | Cymbopogon flexuosus praman essential oil | |
| 2 | Broadleaved lavender, spike lavender or Portuguese lavender | Lavandula latifolia essential oil |
Compound Image
2D Structure
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