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CAS No.: | 3715-29-5 |
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Name: | Sodium 3-methyl-2-oxobutanoate |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C5H7NaO3 |
Molecular Weight: | 138.099 |
Synonyms: | Butanoicacid, 3-methyl-2-oxo-, sodium salt (9CI);Butyric acid, 3-methyl-2-oxo-, sodiumsalt (8CI);3-Methyl-2-oxobutanoic acid sodium salt;Sodiumdimethylpyruvate;Sodium a-ketoisovalerate;Sodium a-oxoisovalerate; |
EINECS: | 223-062-2 |
Melting Point: | 220-230 °C (dec.)(lit.) |
Boiling Point: | 170.2 °C at 760 mmHg |
Flash Point: | 71 °C |
Appearance: | white or slightly yellow to beige crystalline |
Safety: | 24/25 |
PSA: | 57.20000 |
LogP: | -1.03860 |
isopropylmagnesium chloride
oxalic acid diethyl ester
sodium 3-methyl-2-oxobutyrate
Conditions | Yield |
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With sodium hydroxide 1.) ether/CH2Cl2, -10 to 5 deg C, 2.) H2O, 5 deg C; Yield given. Multistep reaction; |
ethyl 3-methyl-2-oxobutanoate
sodium 3-methyl-2-oxobutyrate
Conditions | Yield |
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With lithium hydroxide; water In tetrahydrofuran at 20℃; |
sodium 3-methyl-2-oxobutyrate
(S)-(15)N-2-amino-3-methyl butanoic acid
Conditions | Yield |
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With ammonium-15N hydrochloride; NAD; recombinant glucose dehydrogenase from Bacillus subtilis; recombinant galactomutarotase from Escherichia coli In sodium hydroxide at 30℃; pH=8.0 - 8.2; | 90% |
With formate dehydrogenase; 1,4-dihydronicotinamide adenine dinucleotide; 15N-ammonium formate; leucine dehydrogenase; diothiothreitol Ambient temperature; TRIS, pH=6.5-7.0, 0.1M HCl; | 84% |
N-methylphthalimide
sodium 3-methyl-2-oxobutyrate
3-hydroxy-3-isopropyl-2-methyl-2,3-dihydroisoindol-1-one
Conditions | Yield |
---|---|
In water; acetone at 15℃; Irradiation; | 86% |
In water; acetone at 15℃; Alkylation; UV-irradiation; | 86% |
sodium 3-methyl-2-oxobutyrate
(R)-2-Hydroxy-3-methylbutyric acid
Conditions | Yield |
---|---|
With phosphate buffer; D-glucose; 2-hydroxyethanethiol; sodium chloride; formate dehydrogenase; 1,4-dihydronicotinamide adenine dinucleotide; benzoylformate reductase; bovine serum albumin; yeast alcohol dehydrogenase In ethanol; water; toluene at 30℃; for 48h; | 84% |
sodium 3-methyl-2-oxobutyrate
benzyl alcohol
phenylmethyl 3-methyl-2-oxobutanoate
Conditions | Yield |
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With thionyl chloride at 0℃; for 0.5h; | 82% |
Conditions | Yield |
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In methanol for 1h; Cooling with ice; | 75% |
Conditions | Yield |
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Stage #1: sodium 3-methyl-2-oxobutyrate With hydrogenchloride In 1,4-dioxane; chloroform at 20℃; for 0.5h; Stage #2: 2-chloro-3-aminopyridine With dicyclohexyl-carbodiimide In 1,4-dioxane; chloroform at -5℃; for 2h; Inert atmosphere; | 68% |
Conditions | Yield |
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With zinc(II) perchlorate; (R)-15-amino-methyl-14-hydroxy-5,5-dimethyl-2,8-dithia<9>(2,5)pyridinophane In methanol for 24h; Ambient temperature; | 57% |
With ammonium sulfate; NADP+-specific glutamate dehydrogenase from Pseudomonas putida, I406F mutant; NADPH In aq. phosphate buffer at 35℃; pH=7.5; Reagent/catalyst; Green chemistry; Enzymatic reaction; enantioselective reaction; |
Conditions | Yield |
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Stage #1: C12H19N3O6 With sodium hydroxide; trimethylphosphane In methanol; water at 20℃; Stage #2: sodium 3-methyl-2-oxobutyrate With 4-methyl-morpholine; 1-[(1-(cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino)]-uronium hexafluorophosphate In dimethyl sulfoxide at 20℃; | 53% |
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The Sodium 3-methyl-2-oxobutanoate with the cas number 3715-29-5 is also called Butanoic acid,3-methyl-2-oxo-, sodium salt (1:1). Its EINECS registry number is 223-062-2. The molecular formula is C5H7NaO3. This chemical should be stored at 0-5°C.
The properties of the chemical are: (1)ACD/LogP: -0.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.23; (4)ACD/LogD (pH 7.4): -4.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.37 Å2; (13)Enthalpy of Vaporization: 44.83 kJ/mol; (14)Vapour Pressure: 0.732 mmHg at 25°C.
Uses: This chemical can react with phenylmethanol to prepare 3-methyl-2-oxo-butyric acid benzyl ester. This reaction needs reagent SOCl2 at temperature of 0°C. The reaction time is 30 min. The yield is 82%.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]C(=O)C(=O)C(C)C
(2)InChI: InChI=1/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8);/q;+1/p-1
(3)InChIKey: WIQBZDCJCRFGKA-REWHXWOFAF