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Quality Control of 5,5-Dimethylcyclohexane-1,3-dione Purity: 98% SDS Specification

COA

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NMR

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CNMR

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HPLC

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Product Details of 5,5-Dimethylcyclohexane-1,3-dione

CAS No. :	126-81-8
Formula :	C₈H₁₂O₂
M.W :	140.18
SMILES Code :	O=C1CC(CC(C)(C)C1)=O
Synonyms :	Dimedone
MDL No. :	MFCD00001588
InChI Key :	BADXJIPKFRBFOT-UHFFFAOYSA-N
Pubchem ID :	31358

Safety of 5,5-Dimethylcyclohexane-1,3-dione

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Application In Synthesis of 5,5-Dimethylcyclohexane-1,3-dione

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 126-81-8 ]
Downstream synthetic route of [ 126-81-8 ]

[ 126-81-8 ] Synthesis Path-Upstream 1~2

1
[ 126-81-8 ]
[ 71942-14-8 ]
[ 203808-81-5 ]

References: [1] Journal of the Chemical Society, 1913, vol. 103, p. 2181.
[2] Journal of the Chemical Society, 1913, vol. 103, p. 1301.
[3] Proceedings of the Chemical Society, London, 1913, vol. 28, p. 333[4] Journal of the Chemical Society, 1913, vol. 103, p. 989.

2
[ 7789-69-7 ]
[ 126-81-8 ]
[ 71942-14-8 ]
[ 203808-81-5 ]
[ 838841-06-8 ]

[ 126-81-8 ] Synthesis Path-Downstream 1~35

1
[ 497-09-6 ]
[ 126-81-8 ]
2-(2-hydroxymethyl-6,6-dimethyl-4-oxo-2,3,4,5,6,7-hexahydro-benzofuran-3-yl)-5,5-dimethyl-cyclohexane-1,3-dione [ No CAS ]

References: [1]Journal of the American Chemical Society,1939,vol. 61,p. 761,764.

2
[ 608-32-2 ]
[ 126-81-8 ]
[ 928388-13-0 ]

Yield	Reaction Conditions	Operation in experiment
100%	In toluene; for 12.0h;Heating / reflux; dean stark apparatus;	A mixture of v-1 (0.0089 mol) and v-2 (0.0089 mol) in toluene (50 ml) was stirred and refluxed for 12 h in a Dean Starck apparatus, then cooled to room temperature. The precipitate was filtered, washed with diethyl ether and dried, yielding: 2 g of v-3 (100percent).A mixture of v-3 (0.0106 mol) and v-4 (0.0106 mol) in AcOH (2.6 ml) and EtOH (50 ml) was stirred at 750C for 24 hours, then cooled to room temperature and concentrated under reduced pressure. The residue was taken up in CH2Cl2. The organic layer was washed with K2C O3 10percent, dried (over MgSO4), filtered and the solvent was evaporated. The residue (5.7 g) was purified by column chromatography over silica gel (eluent: CH2C12/CH3OH/NH4OH 100/0/0 to 99/1/0.1). Three fractions were collected and the EPO <DP n="118"/>solvent was evaporated, yielding: 0.27 g of v-5 (4.5percent) (melting point > 2600C), 0.4 g of v-6 (6.7percent) and 0.34 g of v~7 (5.7percent) (melting point > 2600C).A mixture of v-6 (0.0006 mol) and NH2-NH2/H2O (0.003 mol) in EtOH (20 ml) was stirred and refluxed for 6 hours, then concentrated under reduced pressure. The residue was crystallized from CH3CN. The precipitate was filtered off and dried, yielding: 0.12 g (50percent). Part of this fraction (0.04 g) was crystallized from CH3CN. The precipitate was filtered off and dried, yielding: 0.03 g of v-8 (melting point: 248°C).

References: [1]Patent: WO2007/26024,2007,A2 .Location in patent: Page/Page column 116-117.

3
[ 2058-74-4 ]
[ 126-81-8 ]
[ 1194-22-5 ]
[ 1246222-47-8 ]

References: [1]Journal of Heterocyclic Chemistry,2010,vol. 47,p. 967 - 972.

4
1-ethyl-5-nitro-2,3-dihydro-1H-indole-2,3-dione [ No CAS ]
[ 126-81-8 ]
[ 1194-22-5 ]
[ 1246222-50-3 ]

References: [1]Journal of Heterocyclic Chemistry,2010,vol. 47,p. 967 - 972.

5
[ 2058-72-2 ]
[ 126-81-8 ]
[ 1194-22-5 ]
[ 1246222-49-0 ]

References: [1]Journal of Heterocyclic Chemistry,2010,vol. 47,p. 967 - 972.

6
[ 611-09-6 ]
[ 126-81-8 ]
[ 1194-22-5 ]
[ 1246222-45-6 ]

References: [1]Journal of Heterocyclic Chemistry,2010,vol. 47,p. 967 - 972.

7
[ 1217-89-6 ]
[ 126-81-8 ]
[ 1194-22-5 ]
[ 1246222-46-7 ]

References: [1]Journal of Heterocyclic Chemistry,2010,vol. 47,p. 967 - 972.

8
[ 3484-32-0 ]
[ 126-81-8 ]
[ 1194-22-5 ]
[ 1246222-48-9 ]

References: [1]Journal of Heterocyclic Chemistry,2010,vol. 47,p. 967 - 972.

9
[ 91-56-5 ]
[ 126-81-8 ]
[ 1194-22-5 ]
[ 1246222-44-5 ]

References: [1]Journal of Heterocyclic Chemistry,2010,vol. 47,p. 967 - 972.

10
[ 18362-30-6 ]
[ 126-81-8 ]
[ 221349-12-8 ]

References: [1]Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry,2010,vol. 40,p. 916 - 921.

11
[ 28785-06-0 ]
[ 141-97-9 ]
[ 126-81-8 ]
2,7,7-trimethyl-5-oxo-4-(n-propyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylic acid ethyl ester [ No CAS ]

References: [1]Synlett,2012,vol. 23,p. 2985 - 2991.

12
[ 5900-59-4 ]
[ 126-81-8 ]
[ 1422154-44-6 ]

Yield	Reaction Conditions	Operation in experiment
68%	With iodine; In toluene; at 110℃; for 15h;	General procedure: A dry 50 mL flask was charged with 2-aminobenzamides 1 (2.1 mmol), 5,5-dimethyl-1,3-cyclohexanedione 2 (1.0 mmol), iodine (0.026 g, 0.01 mmol) and toluene (10.0 mL). The mixture was stirred at reflux until the reactant 1 was consumed. After the completion of the reaction monitored by TLC, toluene was recovered by distillation under reduced pressure, and the residue was purified by silica column chromatography using ethyl acetate and petroleum ether (1:3) as the eluent to give products 3.#10;

References: [1]Tetrahedron Letters,2013,vol. 54,p. 757 - 760.

13
[ 5779-93-1 ]
[ 126-81-8 ]
[ 135-19-3 ]
[ 1430814-46-2 ]

Yield	Reaction Conditions	Operation in experiment
92%	With glucose sulfonic acid; In water; at 90℃; for 3h;	General procedure: A mixture of aromatic aldehydes (1, 2.0 mmol), dimedone (2, 2.0 mmol), 2-naphthol or beta-naphthylamine (3 or 4, 2.0 mmol) and 5 molpercent GSA was stirred in water (2 mL) at 90 °C until completely (monitored by TLC). After the completion, water (20?25 mL) was added to quench the reaction and then the reaction mixture was filtered, concentrated, the precipitate was collected, and purified by 95percent EtOH/DMF (8:1).

References: [1]Tetrahedron,2013,vol. 69,p. 3947 - 3950.

14
[ 5779-93-1 ]
[ 126-81-8 ]
[ 91-59-8 ]
[ 1430814-50-8 ]

Yield	Reaction Conditions	Operation in experiment
90%	With glucose sulfonic acid; In water; at 90℃; for 7h;	General procedure: A mixture of aromatic aldehydes (1, 2.0 mmol), dimedone (2, 2.0 mmol), 2-naphthol or beta-naphthylamine (3 or 4, 2.0 mmol) and 5 molpercent GSA was stirred in water (2 mL) at 90 °C until completely (monitored by TLC). After the completion, water (20?25 mL) was added to quench the reaction and then the reaction mixture was filtered, concentrated, the precipitate was collected, and purified by 95percent EtOH/DMF (8:1).

References: [1]Tetrahedron,2013,vol. 69,p. 3947 - 3950.

15
[ 4418-61-5 ]
[ 391-12-8 ]
[ 126-81-8 ]
[ 1515741-35-1 ]

Yield	Reaction Conditions	Operation in experiment
	With perchloric acid * acetic acid; In ethanol; water; at 80℃; for 3h;pH 4.4;Green chemistry;	General procedure: A mixture of 5-amimotetrazole (1 mmol, 0.085 g), appropriateisatin (1 mmol), dimedone (1 mmol, 0.14 g) and [MeC(OH)2]+ClO4?(10 molpercent) was stirred in EtOH/H2O (1:1, 4 mL) at 80 °C. After theindicated time, the reaction was quenched into water (50 mL) andcooled. The precipitated product was separated by centrifugation andpurified by silica gel chromatography to afford the desired product. Allthe products were characterised by melting point, 1H NMR, 13C NMRand LC-MS.

References: [1]Journal of Chemical Research,2013,vol. 37,p. 705 - 708.

16
[ 100-52-7 ]
[ 126-81-8 ]
[ 4922-98-9 ]
6,6-dimethyl-2,9-diphenyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one [ No CAS ]

References: [1]Russian Journal of Organic Chemistry,2014,vol. 50,p. 1485 - 1495.
Zhurnal Organicheskoi Khimii,2014,vol. 50,p. 1498 - 1508,11.

17
[ 100-52-7 ]
[ 126-81-8 ]
[ 4922-98-9 ]
6,6-dimethyl-2,9-diphenyl-6,7-dihydro[1,2,4]tri-azolo[5,1-b]quinazolin-8(5H)-one [ No CAS ]

References: [1]Russian Journal of Organic Chemistry,2014,vol. 50,p. 1485 - 1495.
Zhurnal Organicheskoi Khimii,2014,vol. 50,p. 1498 - 1508,11.

18
[ 126712-07-0 ]
[ 6967-12-0 ]
[ 126-81-8 ]
2-methoxy-12,12-dimethyl-12,13-dihydropyrazolo[4,5,1-de]quinolino[4,3,2-mn]acridin-14(11H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
79%	With copper(l) iodide; caesium carbonate; In dimethyl sulfoxide; at 100℃; for 14h;	General procedure: A 25-mL flask was charged with o-halogenated benzaldehyde 1 (1.0mmol), 1H-indazol-6-amine 2 (133 mg, 1.0 mmol), cyclohexane-1,3-dione 3 (1.0 mmol), CuI (10 mg, 0.05 mmol), Cs2CO3 (652 mg, 2.0mmol), and DMSO (10 mL). The mixture was stirred at reflux untilcompletion (TLC monitoring). The solid was filtered off, and the filtratewas distilled under reduced pressure to recover the solvent; theresidue was purified by chromatography (silica gel, EtOAc-petroleumether, 1:2) to give 4.

References: [1]Synthesis,2014,vol. 46.

19
[ 126-81-8 ]
[ 5555-90-8 ]
C₁₆H₁₈O₃ [ No CAS ]

References: [1]Journal of Organic Chemistry,2014,vol. 79,p. 8244 - 8254.

20
[ 42906-19-4 ]
[ 126-81-8 ]
[ 109-77-3 ]
2-amino-4-[4-(di-p-tolyl-amino)-phenyl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With dmap; In ethanol; for 5h;Reflux;	General procedure: Compounds 1?3 were synthesized according to a reported procedure [11]. A mixture of 1,1-dimethyl-3,5-cyclohexanedione (3,5-cyclohexanedione, 4-hydroxycoumarin) (10 mmol), 4-(di-p-tolyl-amino)-benzaldehyde (10 mmol), malononitrile (10 mmol) and 4-(dimethylamino)pyridine (DMAP) (1 mmol) in ethanol (100 mL) was refluxed for 5 h and then cooled to room temperature. The precipitates were filtered and sequentially washed with ice-cooled water and ethanol and then dried under a vacuum.

References: [1]Research on Chemical Intermediates,2015,vol. 41,p. 8965 - 8974.

21
[ 3325-11-9 ]
[ 126-81-8 ]
[ 6630-33-7 ]
12,12-dimethyl-12,13-dihydroquinolino[4,3,2-mn][1,2,3]triazolo[4,5,1-de]acridin-14(11H)-one [ No CAS ]