4,4-Dimethyl-1,3-cyclohexanedione
- CAS No.
- 562-46-9
- Chemical Name:
- 4,4-Dimethyl-1,3-cyclohexanedione
- Synonyms
- 1,3-Cyclohexanedione, 4,4-dimethyl-;4,4-dimethyl-1,3-cyclohexyldione;4,4-Dimrthyl-1,3-cyclohexanedione;4,4-Dimethyl-1,3-cyclohexanedione;4,4-DIMETHYL-CYCLOHEXANE-1,3-DIONE;4,4-Dimethyl-1,3-cyclohexanedione>4,4-Dimethyl-1,3-cyclohexanedione 98%;4,4-Dimethyl-1,3-cyclohexanedione,98%;4,4-Dimethyl-1,3-cyclohexanedione, GC 98%
- CBNumber:
- CB5404377
- Molecular Formula:
- C8H12O2
- Molecular Weight:
- 140.18
- MDL Number:
- MFCD00075224
- MOL File:
- 562-46-9.mol
- MSDS File:
- SDS
- TDS File:
- TDS
| Melting point | 103-105 °C (lit.) |
|---|---|
| Boiling point | 130 °C/7 mmHg (lit.) |
| Density | 1.0373 (rough estimate) |
| refractive index | 1.4960 (estimate) |
| storage temp. | Sealed in dry,Room Temperature |
| pka | 5.33±0.40(Predicted) |
| form | Needles |
| color | White |
| InChI | 1S/C8H12O2/c1-8(2)4-3-6(9)5-7(8)10/h3-5H2,1-2H3 |
| InChIKey | PLGPBTCNKJQJHQ-UHFFFAOYSA-N |
| SMILES | CC1(C)CCC(=O)CC1=O |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
SAFETY
Risk and Safety Statements
| Symbol(GHS) |  GHS07 |
|||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Signal word | Warning | |||||||||
| Hazard statements | H302-H315-H319-H335 | |||||||||
| Precautionary statements | P261-P305+P351+P338 | |||||||||
| PPE | Eyeshields, Gloves, type N95 (US) | |||||||||
| WGK Germany | 3 | |||||||||
| HS Code | 29142900 | |||||||||
| Storage Class | 11 - Combustible Solids | |||||||||
| NFPA 704 |
|
4,4-Dimethyl-1,3-cyclohexanedione price More Price(38)
| Manufacturer | Product number | Product description | CAS number | Packaging | Price | Updated | Buy |
|---|---|---|---|---|---|---|---|
| Sigma-Aldrich | 341258 | 4,4-Dimethyl-1,3-cyclohexanedione 98% | 562-46-9 | 5g | $74 | 2026-04-30 | Buy |
| TCI Chemical | D2681 | 4,4-Dimethyl-1,3-cyclohexanedione >97.0%(GC) | 562-46-9 | 5g | $127 | 2026-04-30 | Buy |
| TRC | TRC-D477983-50MG | 4,4-Dimethyl-1,3-cyclohexanedione | 562-46-9 | 50mg | $72 | 2026-06-03 | Buy |
| TRC | TRC-D477983-500MG | 4,4-Dimethyl-1,3-cyclohexanedione | 562-46-9 | 500mg | $109 | 2026-06-03 | Buy |
| TRC | TRC-D477983-100MG | 4,4-Dimethyl-1,3-cyclohexanedione | 562-46-9 | 100mg | $91 | 2026-06-03 | Buy |
4,4-Dimethyl-1,3-cyclohexanedione Chemical Properties, Uses, Production
Chemical Properties
White needles
Uses
4,4-Dimethyl-1,3-cyclohexanedione was employed in the synthesis of series of 4-aryl-6,6-dimethyl-1,2,3,4,5,6,7,8- octahydroquinazoline-2,5-diones via Biginelli reaction.
General Description
Standard molar enthalpy of formation of 4,4-dimethyl-1,3-cyclohexanedione in the gaseous state at 298.15K has been determined.
Synthesis
563-80-4
140-88-5
562-46-9
Step i: Synthesis of 4,4-dimethyl-1,3-cyclohexanedione To a 100 mL round bottom flask was added 3-methyl-2-butanone (5.0 g, 58.05 mmol), potassium tert-butanol (13.0 g, 116.1 mmol) and tetrahydrofuran (50 mL). The reaction mixture was cooled to 0 °C. Ethyl acrylate (5.8 g, 58.05 mmol) was slowly added dropwise at 0 °C. After the dropwise addition, the reaction mixture was stirred at room temperature for 20 minutes. Upon completion of the reaction, the reaction was quenched with saturated aqueous ammonium chloride solution and extracted with ethyl acetate (3 × 20 mL). The organic phases were combined, washed with saturated brine and dried over anhydrous sodium sulfate. The solvent was removed by concentration under reduced pressure to give the crude product. The crude product was purified by column chromatography (silica gel 60-120 mesh, eluent: hexane solution of 50% ethyl acetate) to afford 4,4-dimethyl-1,3-cyclohexanedione (4.0 g, 49.2% yield). NMR (300 MHz, CDCl3): δ 3.28 (s, 2H), 2.64 (t, 2H), 1.87 (t, 2H), 1.22 (s, 6H); LC-MS: 141.0 [M + H]+.
References
[1] Journal of Organic Chemistry, 2001, vol. 66, # 24, p. 8000 - 8009
[2] Patent: WO2015/101928, 2015, A1. Location in patent: Page/Page column 104; 105
[3] Patent: WO2015/83130, 2015, A1. Location in patent: Page/Page column 30
[4] Journal of the American Chemical Society, 1968, vol. 90, p. 4085 - 4088
[5] European Journal of Organic Chemistry, 2012, # 4, p. 673 - 677
4,4-Dimethyl-1,3-cyclohexanedione Preparation Products And Raw materials
Raw materials
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Preparation Products
| Supplier | Tel | Country | ProdList | Advantage | |
|---|---|---|---|---|---|
| Jinan Mingjue Biomedical Technology Co., Ltd. | 15628895690 | 1152123767@qq.com | China | 156 | 58 |
| J & K SCIENTIFIC LTD. | 18210857532 18210857532 | jkinfo@jkchemical.com | China | 96815 | 76 |
| Meryer (Shanghai) Chemical Technology Co., Ltd. | 4006356688 18621169109 | market03@meryer.com | China | 40202 | 62 |
| TCI (Shanghai) Development Co., Ltd. | 021-67121386 | Sales-CN@TCIchemicals.com | China | 24512 | 81 |
| Ark Pharm, Inc. | 847-367-3680 | sales@arkpharminc.com | United States | 1669 | 56 |
| Energy Chemical | 400-0056266 | sales8178@energy-chemical.com | China | 44850 | 61 |
| Nanjing Chemlin Chemical Co., Ltd | 025-83697070 13770331960 | info@chemlin.com.cn | China | 16305 | 64 |
| Shanghai Hanhong Scientific Co.,Ltd. | 021-54306202 13764082696 | info@hanhongsci.com | China | 42917 | 64 |
| Syntechem Co.,Ltd | info@syntechem.com | China | 12973 | 57 | |
| Tianjin heowns Biochemical Technology Co., Ltd. | 400 638 7771 | sales@heowns.com | China | 14412 | 57 |
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