(R)-()-3-Hydroxybutyric acid sodium
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(R)-()-3-Hydroxybutyric acid sodium
structure -
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CAS No:
13613-65-5
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Formula:
C4H7NaO3
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Chemical Name:
(R)-()-3-Hydroxybutyric acid sodium
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CAS No:
(R)-()-3-Hydroxybutyric acid sodium Use and Manufacturing
In a 500ml three-vial bottle, Methyl (R)-3-hydroxybutyrate (76.0 g) obtained in was added and 300 ml of water was added.Control temperature is less than 30 °C, Sodium hydroxide (25.8 g) was slowly added in batches over 3 hours.Control temperature is not higher than 10 °C, After the addition, continue to react for 3 hours.Until the reaction is completed.Add 0.3g of activated carbon, Continue stirring for 0.5 hours, filter, The filtrate was concentrated to 100 ml, At this point, a large amount of solids precipitated.To room temperature, Stir and crystallize for 1 hour, Centrifugation, Vacuum dryingObtained 68.9 g of (R)-3-hydroxybutyrate as a white solid, Yield 85.0percent, The ee value is 91.5percent.As shown in Scheme 4, sodium [beta] -hydroxybutyrate (1 mol equivalent) was suspended in dry dimethylformamide at a concentration of 0.2 moles. 1-Bromohexane (0.7 mol equivalent) was added, and the reaction vessel was sealed, and It was heated to 60 for 18 hours with stirring, and During that time, the reaction mixture became transparent. Then, it was cooled, and fed to a separatory funnel, and diluted with 1.5 volumes of ethyl acetate (based on reaction volume). This was then washed five times with 0.5 volume of saturated aqueoussodium bicarbonate solution and once with brine. The ethyl acetate layer was then dried over magnesium sulfate, filtered and the solvent was removed by rotary evaporation. The crude product was analyzed by 1 H NMR and GC-MS. Pure (> 95%) of the product was observed, and The major contaminant was 1-bromohexane, and which was further removed by vacuum pumping.To a mixture of methyl (3R)-3-hydroxybutanoate (20 g) in methanol (133 mL) and H20 (67mL) was added NaOH (8.13 g) in one portion at 15°C under N2. The mixture was stirred at 15 °C for 12 h.The reaction mixture was concentrated under reduced pressure to give [(3R)-3- hydroxybutanoyl]oxysodium (20 g, 93.69percent yield) was obtained as a white solid.In a 500ml three-vial bottle, Methyl (R)-3-hydroxybutyrate (76.0 g) obtained in was added and 300 ml of water was added.Control temperature is less than 30 °C, Sodium hydroxide (25.8 g) was slowly added in batches over 3 hours.Control temperature is not higher than 10 °C, After the addition, continue to react for 3 hours.Until the reaction is completed.Add 0.3g of activated carbon, Continue stirring for 0.5 hours, filter, The filtrate was concentrated to 100 ml, At this point, a large amount of solids precipitated.To room temperature, Stir and crystallize for 1 hour, Centrifugation, Vacuum dryingObtained 68.9 g of (R)-3-hydroxybutyrate as a white solid, Yield 85.0percent, The ee value is 91.5percent.To a solution of
Computed Properties
Molecular Weight:126.09
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:126.02928836
Monoisotopic Mass:126.02928836
Topological Polar Surface Area:60.4
Heavy Atom Count:8
Complexity:73.7
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes
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(R)-()-3-Hydroxybutyric acid sodium
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