3,3-dimethylcyclohexan-1-one
3,3-Dimethylcyclohexanone
CAS: 2979-19-3
Molecular Formula: C8H14O
3,3-dimethylcyclohexan-1-one - Names and Identifiers
| Name | 3,3-Dimethylcyclohexanone |
| Synonyms | P120 3,3-dimethylcyclohexanoe 3,3-Dimethylcyclohexanone 3,3-DIMETHYLCYCLOHEXANONE Cyclohexanone, 3,3-dimethyl- 3,3-dimethylcyclohexan-1-one 3,3-Dimethylcyclohexane-1-one |
| CAS | 2979-19-3 |
| EINECS | 628-905-1 |
| InChI | InChI=1/C8H14O/c1-8(2)5-3-4-7(9)6-8/h3-6H2,1-2H3 |
| InChIKey | ZVJQBBYAVPAFLX-UHFFFAOYSA-N |
3,3-dimethylcyclohexan-1-one - Physico-chemical Properties
| Molecular Formula | C8H14O |
| Molar Mass | 126.2 |
| Density | 0.909 g/mL at 25 °C (lit.) |
| Melting Point | 9.25°C (estimate) |
| Boling Point | 174-175 °C (lit.) |
| Flash Point | 175°C |
| Water Solubility | Insoluble in water. |
| Vapor Presure | 1.46mmHg at 25°C |
| Storage Condition | Inert atmosphere,Room Temperature |
| Refractive Index | n20/D 1.449(lit.) |
| MDL | MFCD00040178 |
3,3-dimethylcyclohexan-1-one - Risk and Safety
| Hazard Symbols | Xi - Irritant |
| Risk Codes | R41 - Risk of serious damage to eyes R36 - Irritating to the eyes R10 - Flammable |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S38 - In case of insufficient ventilation, wear suitable respiratory equipment. |
| UN IDs | UN 1993 3/PG 3 |
| WGK Germany | 3 |
| TSCA | Yes |
| HS Code | 29142990 |
| Hazard Class | IRRITANT |
| Packing Group | III |
3,3-dimethylcyclohexan-1-one - Reference Information
| introduction | 3, 3-dimethylcyclohexanone is a ketone derivative and can be used as a pharmaceutical intermediate and industrial raw material. |
| application | venetoclax is an anticancer drug developed by AbbVie in cooperation with Roche, which was approved by FDA on April 11, 2016. And 3, 3-dimethylcyclohexanone is an important raw material for the synthesis of venetoclax. 3, 3-dimethylcyclohexanone can be used as an intermediate in organic synthesis and pharmaceutical intermediates, mainly used in laboratory research and development processes and chemical and pharmaceutical synthesis processes. |
| preparation method | 1. preparation of compounds 1 and 3 10. add 100mL isopropanol to compound 2 and 0.5 g5%Pd/C. The reaction was carried out at 65 ℃ and 2MPa hydrogen pressure for 48 hours. Pd/C is removed by filtration, and the reaction solution is concentrated to obtain a mixture of compound 1 and compound 3 (the ratio on GC is about 17:1), and the subsequent reaction is carried out directly without separation. 2. Preparation of Compound 1 The mixture obtained above was added with 100mL of dichloromethane and 100mL of water. Add 14.7g sodium bromide, 9g sodium bicarbonate. Stirring and cooling to 0~10 ℃, adding 0.2gTEMPO, dropping 101 g5% sodium hypochlorite aqueous solution for reaction. Compound 3 was completely converted to Compound 1 by GC detection. After liquid washing, compound 1 is concentrated to obtain crude product with GC purity as high as 95%. After distillation, compound 1(3, 3-dimethylcyclohexanone) was obtained. |
| EPA chemical information | information provided by: ofmpub.epa.gov (external link) |
Last Update：2024-04-09 15:16:36
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