Cycloheptanemethanol Details
: IUPAC Name
1-(hydroxymethyl)-3-methyl-6-prop-1-en-2-ylcycloheptan-1-ol
:Chemical Class
:CAS Registry Number
141244-55-5
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 71343594 |
| Molecular Weight (mg/mol) | 198.302 |
| Molecular Formula | C12H22O2 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| IUPAC Name | 1-(hydroxymethyl)-3-methyl-6-prop-1-en-2-ylcycloheptan-1-ol |
| Canonical SMILES | C=C(C)C1CCC(C)CC(O)(CO)C1 |
| PUBCHEM IUPAC INCHIKEY | KRAFHOKNGBKXNW-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 2.6 |
| CACTVS TPSA | 40.5 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 2.288 |
| 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 | Toxic |
| Rat Oral LD50 | 2.21842 g/kg_body_weight |
| Ocular Irritancy | Moderate |
| 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 | 141244-55-5 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 141244-55-5 | Cycloheptanemethanol |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Psyllium, isabgol or isabhghula | Niharika | Plantago ovata Niharika essential oil | |
| 2 | Psyllium, isabgol or isabhghula | Mayuri | Plantago ovata Mayuri essential oil | |
| 3 | Psyllium, isabgol or isabhghula | Nimisha | Plantago ovata Nimisha essential oil |
Compound Image
2D Structure
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