Neo-Isomenthol Details
:
IUPAC Name
(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol
:Chemical Class
Monoterpene
:CAS Registry Number
:Description
:Fragrance Type
minty aroma
Physical and Chemical properties
| PUBCHEM ID | 19244 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 156.265 |
| Molecular Formula | C10H20O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| IUPAC Name | (1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol |
| Canonical SMILES | CC(C)C1CCC(C)CC1O |
| PUBCHEM IUPAC INCHIKEY | NOOLISFMXDJSKH-OPRDCNLKSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.019 |
Absorption and Metabolism information
| XLOGP3 AA | 3 |
| CACTVS TPSA | 20.2 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.779 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.95751 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | TRPM8,TRPA1,TRPV3,OPRK1,TAC1,UGT2B4,IDO1,TRPV1,KCNMA1,IL1B,TOP1,CFTR,SLC12A2 |
Ecological Information
| Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| 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 | Neo-Isomenthol |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | American wild mint | Mentha essential canadensis essential oil |
Compound Image
2D Structure
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