3-Hydroxy-3-methyl-2-oxobutanoic acid

Base Information

• Chemical Name: 3-Hydroxy-3-methyl-2-oxobutanoic acid
• CAS No.: 6546-31-2
• Molecular Formula: C5H8O4
• Molecular Weight: 132.116
• DSSTox Substance ID: DTXSID80331480
• Nikkaji Number: J2.362.068E
• Wikidata: Q27102515
• Metabolomics Workbench ID: 326

Synonyms:3-Hydroxy-3-methyl-2-oxobutanoic acid;6546-31-2;3-hydroxy-3-methyl-2-oxo-butanoic acid;C04181;SCHEMBL860611;2-oxo-3-hydroxyisovaleric acid;CHEBI:17667;DTXSID80331480;LMFA01020277;AKOS006376275;2-hydroxy-2-methyl-3-oxo-4-butanoic acid;Q27102515

Chemical Property of 3-Hydroxy-3-methyl-2-oxobutanoic acid

Chemical Property:

• XLogP3: -0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 132.04225873
• Heavy Atom Count: 9
• Complexity: 147

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C(=O)C(=O)O)O

Technology Process of 3-Hydroxy-3-methyl-2-oxobutanoic acid

There total 3 articles about 3-Hydroxy-3-methyl-2-oxobutanoic acid 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:

2-hydroxy-2,5-dimethylhex-4-en-3-one (53269-78-6) → 2-methyllactic acid (594-61-6) + α-oxo-β-hydroxyisovaleric acid (6546-31-2) + acetone (67-64-1)

Guidance literature:

Reference yield:

(2RS)-2,3-dihydroxy-3-methylbutanoic acid (1756-18-9) → α-oxo-β-hydroxyisovaleric acid (6546-31-2)

Guidance literature:

With αβ-dihydroxyacid dehydratase EC 4.2.1.9 of Salmonella typhimurium; Product distribution; αβ-dihydroxyacid dehydratase activity;

Reference yield:

1,1-dibromo-3-hydroxy-3-methyl-butan-2-one (425379-08-4) → 2,5-bis-bromomethyl-3,3,6,6-tetramethyl-[1,4]dioxane-2,5-diol + 2,5-bis-dibromomethyl-3,3,6,6-tetramethyl-[1,4]dioxane-2,5-diol + 3-hydroxy-3-methyl-2-oxo-butyraldehyde (850857-29-3) + α-oxo-β-hydroxyisovaleric acid (6546-31-2)

Guidance literature:

With potassium acetate; at 95 ℃; for 4h; Title compound not separated from byproducts;

DOI:10.1021/jo0507035

upstream raw materials:

(2RS)-2,3-dihydroxy-3-methylbutanoic acid

2-hydroxy-2,5-dimethylhex-4-en-3-one

1,1-dibromo-3-hydroxy-3-methyl-butan-2-one

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