2,2-diMethyl-5-ethoxycarbonyl-1,3-dioxane
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2,2-diMethyl-5-ethoxycarbonyl-1,3-dioxane
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CAS No:
82962-54-7
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Formula:
C9H16O4
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Chemical Name:
2,2-diMethyl-5-ethoxycarbonyl-1,3-dioxane
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Synonyms:
2,2-diMethyl-5-ethoxycarbonyl-1,3-dioxane;ethyl 2,2-diMethyl-1,3-dioxane-5-carboxylate;2,2-Dimethyl-[1,3]dioxane-5-carboxylic acid ethyl ester;Methyl 2,2-diMethyl-1,3-dioxane-5-carboxylate
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CAS No:
2,2-diMethyl-5-ethoxycarbonyl-1,3-dioxane Basic Attributes
188.22094
188.104858
DTXSID40452100
2934999090
2,2-diMethyl-5-ethoxycarbonyl-1,3-dioxane Use and Manufacturing
The mixture of 2, 2-dimethyl-1, 3-dioxane-5, 5-dicarboxylate S2 (385 g, 1.5 mol), NaCl (105 g, 1.8 mol), water (58g, 3.2 mol) and dimethylsulfoxide (1500 mL) was refluxed for 20 hours. The solution was cooled to room temperature, the saturated solution of NaCl (750 mL) was added and the product was extracted with diethyl ether (4 x 600 mL). Combined organic extracts were washed by brine (2 x 150 mL) and dried over Na2SO4. The solvents were evaporated and the residual oil was distilled yielding 3 (220 g, 78percent) as colorless liquid 3. 1H NMR (700 MHz, CDCl3, 300K): δ = 4.16 (q, J = 7.3 Hz, 2H), 4.01-4.08 (m, 4H), 2.77-2.81(m, 1H), 1.43 (s, 3H), 1.40 (s, 3H), 1.26 (t, J = 7.3 Hz, 3H).(4b) Synthesis of diethyl 2, 2-dimethyl-l, 3-dioxan-To a stirring solution o' 18.3 (32.0 g , 123, 0 mmoL) in DMSO (350 ml) was added NaCi (7.20 g , 123, 0 mmoL}To the solution of 2, 2-dimethyl-[1, 3]dioxane-5, 5-dicarboxylic acid diethyl ester (19.75 g, 75.96 mmol) in dimethyl sulfoxide (80 ml) was added sodium chloride (4.4 g, 75.76 mmol) and water (2 ml). The reaction was refluxed for 7 h. After such time, it was poured into saturated sodium chloride solution (500 ml) and extracted with ether (4.x.200 ml). The combined organics were washed with water, dried over sodium sulfate, filtered and concentrated in vacuo. The residual oil was distilled under reduced pressure. Three fractions collected between 100° C. and 120° C. were combined to afford 2, 2-dimethyl-[1, 3]dioxane-5-carboxylic acid ethyl ester (7.58 g, 53percent) as a clear oil (J. Org. Chem. 1986, 51, 2637)
Computed Properties
Molecular Weight:188.22
XLogP3:0.6
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:188.10485899
Monoisotopic Mass:188.10485899
Topological Polar Surface Area:44.8
Heavy Atom Count:13
Complexity:178
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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