Isomenthylacetate Details
:
IUPAC Name
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate
:Chemical Class
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 6432225 |
| Molecular Weight (g/mol) | 198.302 |
| Molecular Formula | C12H22O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| IUPAC Name | [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate |
| Canonical SMILES | CC(=O)OC1CC(C)CCC1C(C)C |
| PUBCHEM IUPAC INCHIKEY | XHXUANMFYXWVNG-JLLWLGSASA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 3.6 |
| CACTVS TPSA | 26.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.158 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 5.41977 g/kg_body_weight |
| Ocular Irritancy | Mild |
| 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 | Isomenthylacetate |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | American wild mint | Mentha essential canadensis essential oil | ||
| 2 | Peppermint | CIM-Madhuras | Mentha piperita CIm-Madhuras essential oil | |
| 3 | Peppermint | CIM-Indus | Mentha piperita CIM-Indus essential oil | |
| 4 | Peppermint | Kukrail | Mentha piperita Kukrail essential oil | |
| 5 | Peppermint | Pranjal | Mentha piperita Pranjal essential oil | |
| 6 | Peppermint | Tushar | Mentha piperita Tushar essential oil |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)