2,2-Dimethyl-3-oxobutanoic acid

Base Information

• Chemical Name: 2,2-Dimethyl-3-oxobutanoic acid
• CAS No.: 98485-46-2
• Molecular Formula: C6H10 O3
• Molecular Weight: 130.144
• Hs Code.: 2918300090
• UNII: ZS3IYO6XGH
• Nikkaji Number: J769.997B
• Mol file: 98485-46-2.mol

Synonyms:2,2-Dimethyl-3-oxobutanoic acid;98485-46-2;Butanoic acid, 2,2-dimethyl-3-oxo-;ZS3IYO6XGH;2,2-Dimethyl-3-oxobutyric acid;2,2-Dimethyl-3-oxo-butanoic acid;UNII-ZS3IYO6XGH;a,a-dimethylacetoacetic acid;2,2-dimethyl oxobutanoic acid;SCHEMBL3632057;2,2-Dimethyl-3-oxobutanoicacid;CBZZWRQRPKSEQI-UHFFFAOYSA-N;MFCD16620293;AKOS006221923;CS-0372692

Chemical Property of 2,2-Dimethyl-3-oxobutanoic acid

Chemical Property:

• Boiling Point: 227.2±23.0 °C(Predicted)
• PKA: 3.65±0.36(Predicted)
• PSA: 54.37000
• Density: 1.090±0.06 g/cm3(Predicted)
• LogP: 0.68620
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 130.062994177
• Heavy Atom Count: 9
• Complexity: 146

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,2-Dimethyl-3-oxobutanoic acid

There total 1 articles about 2,2-Dimethyl-3-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: 91.0%

ethyl 2,2-dimethyl-3-oxobutanoate (597-04-6) → α,α-dimethylacetoacetic acid (98485-46-2)

Guidance literature:

With potassium hydroxide; for 5h;

DOI:10.1016/j.tet.2004.06.053

Reference yield:

α,α-dimethylacetoacetic acid (98485-46-2) → 3-methyl-butan-2-one (563-80-4) + carbon dioxide (124-38-9,18923-20-1)

Guidance literature:

Zerfaellt bei gewoehnlicher Temperatur;

Reference yield:

α,α-dimethylacetoacetic acid (98485-46-2) → 1,4-epoxy-9-benzyl-3,3,4-trimethyl-1,3,4,4a,9,9a-hexahydro-2H-carbazol-2-one

Guidance literature:

Multi-step reaction with 3 steps

1: oxalyl chloride / diethyl ether / 3 h / 20 °C

2: 1.5 g / Et₃N / diethyl ether / 3 h / 0 °C

3: 87 percent / Rh₂(OAc)4 / CH₂Cl₂ / 0.5 h / 20 °C

With oxalyl dichloride; triethylamine; dirhodium tetraacetate; In diethyl ether; dichloromethane;

DOI:10.1016/j.tet.2004.06.053

upstream raw materials:

ethyl 2,2-dimethyl-3-oxobutanoate

Downstream raw materials:

ethyl (S)-N-(2,2-dimethylacetoacetyl)-S-benzylcysteine

3-methyl-butan-2-one

carbon dioxide

Refernces