4-tert-butylcyclohexanol
4-tert-Butylcyclohexanol, mixture of isomers
CAS: 98-52-2;21862-63-5
Molecular Formula: C10H20O
4-tert-butylcyclohexanol - Names and Identifiers
| Name | 4-tert-Butylcyclohexanol, mixture of isomers |
| Synonyms | Padaryl usafdo-20 USAF do-20 Butylcyclohexanol 4-tert-butylcyclohexanol Cyclohexanol, 4-tert-butyl- P-TERTIARY BUTYL CYCLO HEXANOL trans-4-tert-Butylcyclohexanol 4-tert-butylcyclohexanol,mixtureofisomers 4-tert-Butylcyclohexanol, mixture of isomers 4-Tert-Butylcyclohexanol (Cis- And Trans- Mixture) |
| CAS | 98-52-2 21862-63-5 |
| EINECS | 202-676-4 |
| InChI | InChI=1/C10H20O/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9,11H,4-7H2,1-3H3 |
| InChIKey | CCOQPGVQAWPUPE-UHFFFAOYSA-N |
4-tert-butylcyclohexanol - Physico-chemical Properties
| Molecular Formula | C10H20O |
| Molar Mass | 156.27 |
| Density | 2.591 |
| Melting Point | 62-70°C(lit.) |
| Boling Point | 110-115°C15mm Hg(lit.) |
| Flash Point | 221°F |
| Water Solubility | <1 g/L (20 ºC) |
| Solubility | soluble in Methanol |
| Vapor Presure | 6-201.38Pa at 25-65℃ |
| Appearance | white powder or granule s |
| Color | White |
| BRN | 1902277 |
| pKa | 15.32±0.40(Predicted) |
| Storage Condition | Sealed in dry,Room Temperature |
| Refractive Index | 1.447 |
| MDL | MFCD00001473 |
4-tert-butylcyclohexanol - Risk and Safety
| Risk Codes | R23/25 - Toxic by inhalation and if swallowed. R33 - Danger of cumulative effects R50/53 - Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. |
| Safety Description | S24/25 - Avoid contact with skin and eyes. S61 - Avoid release to the environment. Refer to special instructions / safety data sheets. S60 - This material and its container must be disposed of as hazardous waste. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S28 - After contact with skin, wash immediately with plenty of soap-suds. S20/21 - |
| UN IDs | 3256 |
| WGK Germany | 1 |
| RTECS | GV8750000 |
| HS Code | 29061900 |
| Toxicity | The acute oral LD50 in rats was reported as 4-2 g/kg (3-62-4-87 g/kg)(Denine, 1973). The acute dermal LD50 in rabbits was reported as > 5 g/kg (Denine, 1973). |
4-tert-butylcyclohexanol - Nature
Open Data Verified Data
White needle-like or powdery crystals. With Woody, patchouli-like aroma. Containing cis and trans isomers.
Last Update：2024-01-02 23:10:35
4-tert-butylcyclohexanol - Preparation Method
Open Data Verified Data
A mixture of two geometries can be obtained by tert-butylation of phenol with isobutylene in the presence of aluminum trichloride followed by catalytic hydrogenation.
Last Update：2022-01-01 10:08:28
4-tert-butylcyclohexanol - Use
Open Data Verified Data
patchouli essential oil is easy to change color, and p-butyl cyclohexanol can replace patchouli oil with color change problem in essence. Has been widely used in the formula of daily chemical essence, the direct dosage of up to 10%.
Last Update：2022-01-01 10:08:29
4-tert-butylcyclohexanol - Safety
Open Data Verified Data
rat acute oral LD50 value was 3. 62-4.87g/kg; Rabbit percutaneous LD50 value was 7. 5g/kg. In the closed case, the product was applied to the skin of the rabbit, and there was no irritation after 1 day. The 4% Vaseline preparation was subjected to a closed skin contact test on human body, and it did not produce irritation after being coated and wrapped for two days.
Last Update：2022-01-01 10:08:29
4-tert-butylcyclohexanol - Reference Information
| LogP | 3.23 at 20℃ |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Application | 4-tert-butylcyclohexanol (a mixture of cis and trans) can be used as a reactant to synthesize Tri (4,4 '-di-tert-butyl -2,2'-bipyridine (trans-4-tert-butylcyclohexanol) ten-μ-oxide-heptaoxovanadate cluster complex with [V8O20(C18H24N2)4] reaction. In the presence of BEA zeolite as a stereoselective catalyst, it can also be used as a reactant in competitive Oppenauer oxidation experiments. |
| production method | 1. Using phenol and isobutylene in the presence of aluminum trichloride tert-butylation reaction, then with the catalytic hydrogenation of Raney nickel W7 can obtain two kinds of geometric structure compound, wherein the trans structure accounts for more than 70%. A mixture of two geometries can be obtained by tert-butylation of phenol with isobutene in the presence of aluminium trichloride followed by catalytic hydrogenation. |
| category | toxic substances |
| toxicity grade | poisoning |
| Acute toxicity | oral-rat LD50: 4200 mg/kg; Intraperitoneal-mouse LD50: 50 mg/kg |
| flammability hazard characteristics | thermal decomposition of spicy and irritating smoke |
| storage and transportation characteristics | low temperature dry ventilation |
| fire extinguishing agent | water, dry powder, carbon dioxide, foam |
Last Update：2024-04-10 22:29:15
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