Introduction：Basic information about 3,3,5-Trimethylcyclohexanol CAS 116-02-9, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
3,3,5-Trimethylcyclohexanol Basic information
| Product Name: | 3,3,5-Trimethylcyclohexanol |
| Synonyms: | 1-methyl-3-dimethylcyclohexanol-5;3,3,5-trimethyl;3,3,5-trimethyl-cyclohexano;3,3,5-Trimethylcyclohexanol (c,t);3,3,5-Trimethylcyclohexanol,c&t;3,3,5-trimethylcyclohexanol,mixtureofcisandtrans;dihydro-isophoro;Isophorol, dihydro- |
| CAS: | 116-02-9 |
| MF: | C9H18O |
| MW: | 142.24 |
| EINECS: | 204-122-7 |
| Product Categories: | 1 |
| Mol File: | 116-02-9.mol |
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3,3,5-Trimethylcyclohexanol Chemical Properties
| Melting point | 30-32 °C |
| Boiling point | 193-196 °C |
| density | 0.86 |
| vapor pressure | 1 hPa (50 °C) |
| refractive index | 1.4559 (estimate) |
| FEMA | 3962 | 3,5,5-TRIMETHYLCYCLOHEXANOL |
| Fp | 81 °C |
| storage temp. | Store below +30°C. |
| solubility | 1.8 g/L |
| pka | 15.35±0.60(Predicted) |
| form | powder to lump to clear liquid |
| color | A translucent, colourless, fused mass or crystals with a powerful menthol-like odour |
| Odor | at 100.00 %. mint cool mentholic musty spicy |
| PH | 7 (1.8g/l, H2O, 20°C) |
| explosive limit | 1.5%(V) |
| Odor Type | minty |
| Water Solubility | 1.8 g/L (20 ºC) |
| JECFA Number | 1099 |
| Cosmetics Ingredients Functions | PERFUMING |
| InChI | 1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3 |
| InChIKey | BRRVXFOKWJKTGG-UHFFFAOYSA-N |
| SMILES | OC1CC(CC(C)(C1)C)C |
| LogP | 2.87 |
| CAS DataBase Reference | 116-02-9(CAS DataBase Reference) |
| NIST Chemistry Reference | Cyclohexanol, 3,3,5-trimethyl-(116-02-9) |
| EPA Substance Registry System | Cyclohexanol, 3,3,5-trimethyl- (116-02-9) |
Safety Information
| Hazard Codes | Xi |
| Risk Statements | 36 |
| Safety Statements | 39-26 |
| RIDADR | UN1760 |
| WGK Germany | WGK 1 slightly water endangering |
| RTECS | GW0875000 |
| Autoignition Temperature | 375 °C DIN 51794 |
| TSCA | TSCA listed |
| HS Code | 2906 19 00 |
| HazardClass | 8 |
| Storage Class | 10 - Combustible liquids |
| Hazard Classifications | Eye Dam. 1
Skin Irrit. 2 |
| Hazardous Substances Data | 116-02-9(Hazardous Substances Data) |
| Toxicity | LD50 orally in Rabbit: 3250 mg/kg LD50 dermal Rabbit 2430 mg/kg |
3,3,5-Trimethylcyclohexanol Usage And Synthesis
| Chemical Properties | WHITE CRYSTALLINE MASS. Soluble in most organic solvents, hydrocarbons, oils; insoluble in water. Combustible. |
| Chemical Properties | 3,3,5-Trimethyl cyclohexanol has a menthol-like camphorous odor. |
| Occurrence | Has apparently not been reported to occur in nature. |
| Uses | Menthol and camphor substitute, antifoamingagent, hydraulic fluids and textile soaps, odor masking,esterification agent, pharmaceuticals,wax additive,printing inks. |
| Definition | ChEBI: A secondary alcohol that is cyclohexanol substituted by two methyl groups at the 3-position and one methyl group at the 5-position. It exhibits inhibitory activity against HMG-CoA reductase ( EC 1.1.1.34/EC 1.1.1.88). |
| Preparation | By complete hydrogenation of isophorone (Arctander, 1969). |
| Synthesis Reference(s) | Tetrahedron, 37, p. 1171, 1981 DOI: 10.1016/S0040-4020(01)92046-0 |
| Hazard | Toxic by inhalation, strong irritant. |
| Synthesis | Trimethyl cyclohexanol is synthesized by complete hydrogenation of isoPhorone. Dehydration of the title material with Zinc chloride yields alpha-Cyclogeraniolene. |
3,3,5-Trimethylcyclohexanol Preparation Products And Raw materials
| Raw materials | 4-METHYL-1-CYCLOHEXENE-->(5R)-3,3,5-trimethylcyclohexan-1-one-->3,3,5-Trimethylcyclohexanone |
| Preparation Products | Cyclohexanone, 3,3,5-trimethyl-, (5S)--->3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-OL-->CYCLANDELATE |
