Sodium 3-methyl-2-oxobutanoate

Base Information

• Chemical Name: Sodium 3-methyl-2-oxobutanoate
• CAS No.: 3715-29-5
• Molecular Formula: C5H7NaO3
• Molecular Weight: 138.099
• Hs Code.: 29183000
• European Community (EC) Number: 223-062-2
• UNII: 5OM3H751IU
• DSSTox Substance ID: DTXSID60190633
• Nikkaji Number: J205.630E
• Wikidata: Q27262654
• Mol file: 3715-29-5.mol

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;

Chemical Property of Sodium 3-methyl-2-oxobutanoate

Chemical Property:

• Appearance/Colour: white or slightly yellow to beige crystalline
• Vapor Pressure: 0.732mmHg at 25°C
• Melting Point: 220-230 °C (dec.)(lit.)
• Boiling Point: 170.2 °C at 760 mmHg
• Flash Point: 71 °C
• PSA: 57.20000
• LogP: -1.03860
• Storage Temp.: Store at 0-5°C
• Solubility.: water: soluble100mg/mL, clear, colorless
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 138.02928836
• Heavy Atom Count: 9
• Complexity: 119

Purity/Quality:

98%,99%, ^*data from raw suppliers

α-KetoIsovalericAcidSodiumSalt ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)C(=O)C(=O)[O-].[Na+]
• Uses: Sodium 3-methyl-2-oxobutyrate (3-Methyl-2-oxobutanoic acid sodium salt) was used in the synthesis of (S)-2-hydroxy-3-methylbutanoic acid. An α-keto ester derivative.

Technology Process of Sodium 3-methyl-2-oxobutanoate

There total 3 articles about Sodium 3-methyl-2-oxobutanoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 92.85%

5-iso-propylidenehydantoin (7526-77-4) → sodium 3-methyl-2-oxobutyrate (3715-29-5)

Guidance literature:

With sodium ethanolate; In butan-1-ol; at 40 ℃; for 2h; under 600.06 Torr; Solvent; Temperature; Pressure;

Reference yield:

ethyl 3-methyl-2-oxobutanoate (20201-24-5) → sodium 3-methyl-2-oxobutyrate (3715-29-5)

Guidance literature:

With lithium hydroxide; water; In tetrahydrofuran; at 20 ℃;

Reference yield:

isopropylmagnesium chloride (1068-55-9) + oxalic acid diethyl ester (95-92-1) → sodium 3-methyl-2-oxobutyrate (3715-29-5)

Guidance literature:

With sodium hydroxide; Yield given. Multistep reaction; 1.) ether/CH₂Cl₂, -10 to 5 deg C, 2.) H₂O, 5 deg C;

DOI:10.1002/hlca.19820650709

upstream raw materials:

isopropylmagnesium chloride

oxalic acid diethyl ester

ethyl 3-methyl-2-oxobutanoate

5-iso-propylidenehydantoin

Downstream raw materials:

phenylmethyl 3-methyl-2-oxobutanoate

(R)-α-hydroxy-isovaleric acid ; sodium-salt

3-(1-carboxy-6,6-dimethyl-3-oxo-cyclohex-2-enyl)-propanoic acid

ketopantolactone

Refernces

• 1、 -. "PROCESS FOR MAKING N-SULFONATED-AMINO ACID DERIVATIVES". Page/Page column 26. . Retrieved 2008/06/13.