3,3-Dimethyl-2-oxobutyric acid

Base Information

• Chemical Name: 3,3-Dimethyl-2-oxobutyric acid
• CAS No.: 815-17-8
• Molecular Formula: C6H10O3
• Molecular Weight: 130.144
• Hs Code.: 2918300090
• European Community (EC) Number: 212-418-2
• NSC Number: 16648
• UNII: 29CL615CLH
• DSSTox Substance ID: DTXSID9027314
• Nikkaji Number: J193.202K
• Wikidata: Q27254409
• ChEMBL ID: CHEMBL3182620
• Mol file: 815-17-8.mol

Synonyms:815-17-8;3,3-Dimethyl-2-oxobutyric acid;3,3-Dimethyl-2-oxobutanoic acid;TRIMETHYLPYRUVIC ACID;Butanoic acid, 3,3-dimethyl-2-oxo-;3,3-Dimethyl-2-oxo-butanoic acid;tert-Butylglyoxylic acid;Pyruvic acid, trimethyl-;Glyoxylic acid, tert-butyl-;NSC-16648;Butyric acid, 3,3-dimethyl-2-oxo-;UNII-29CL615CLH;29CL615CLH;DTXSID9027314;HSDB 5757;EINECS 212-418-2;NSC 16648;AI3-11509;MFCD00154352;Trimethlpyruvic acid;trimethylpyroracemic acid;Trimethylbrenztraubensaure;TRIMETHYLPYRUVICACID;Trimethylpyruvic acid, 95%;SCHEMBL271740;DTXCID207314;3,3-Dimethyl-2-oxobutanoicacid;CHEMBL3182620;2-oxo-3,3-dimethylbutyric acid;3,3-dimethyl-2-oxo-butanoicaci;Butyric acid,3-dimethyl-2-oxo-;2-oxo-3,3-dimethylbutanoic acid;Trimethylpyruvic acid, AldrichCPR;Butanoic acid,3-dimethyl-2-oxo-;CHEBI:180663;3,3-dimethyl-2-oxo butyric acid;AMY31056;BCP18772;NSC16648;Tox21_301454;BBL101707;SC1212;STL555503;AKOS006223638;CS-W005305;NCGC00255112-01;AS-54581;beta,beta-dimethyl-alpha-oxo-butyric acid;CAS-815-17-8;D3609;FT-0657523;EN300-76124;A840151;Q-201887;Q27254409;Trimethylpyruvic acid 3,3-Dimethyl-2-oxobutanoic acid;Z1187714783

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

Chemical Property:

• Vapor Pressure: 0.374mmHg at 25°C
• Melting Point: 90.5oC
• Refractive Index: 1.439
• Boiling Point: 182.4 °C at 760 mmHg
• PKA: 2.65±0.54(Predicted)
• Flash Point: 78.4 °C
• PSA: 54.37000
• Density: 1.09 g/cm³
• LogP: 0.68620
• Storage Temp.: Inert atmosphere,Room Temperature
• Water Solubility.: Soluble in water
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 130.062994177
• Heavy Atom Count: 9
• Complexity: 141

Purity/Quality:

99% , ^*data from raw suppliers

3,3-Dimethyl-2-oxobutyric Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 36/37/38-34
• Safety Statements: 26-37/39-45-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Organic Acids
• Canonical SMILES: CC(C)(C)C(=O)C(=O)O
• Uses: 3,?3-?Dimethyl-?2-?oxobutyric acid was used as an inhibitor in a study for tuberculosis,as it was analyzed for its binding affinity to pantothenate synthetase (PS)?, an essential metabolic enzyme in the pantothenate biosynthetic.

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

There total 41 articles about 3,3-Dimethyl-2-oxobutyric 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: 98.0%

2-hydroxy-3,3-dimethylbutanoic acid (4026-20-4,851866-86-9) → trimethylpyruvic acid (815-17-8)

Guidance literature:

With ruthenium(IV) oxide; oxygen; sodium hydroxide; In water; at 110 ℃; for 8h; under 30003 Torr; pH=12; pH-value; Pressure; Reagent/catalyst; Autoclave; Inert atmosphere;

Reference yield: 90.0%

2-hydroxy-3,3-dimethylbutanoic acid (4026-20-4,851866-86-9) → trimethylpyruvic acid (815-17-8) + Trimethylacetic acid (75-98-9)

Guidance literature:

With bismuth(III) nitrate; sodium hydroxide; oxygen; 5%-palladium/activated carbon; In water; at 95 ℃; for 2h;

Reference yield: 73.0%

6'-(tert-butyl)spiro3.7>decane-2,3'-1',2',4'-trioxan>-5'-one (88919-77-1) → 2-Adamantanone (700-58-3) + trimethylpyruvic acid (815-17-8)

Guidance literature:

triethylamine; In dichloromethane; at 20 - 25 ℃; for 16h;

DOI:10.1039/c39860001701

upstream raw materials:

3,3-dimethyl-butan-2-one

2-tert-butyl-4-chloro-but-1-en-3-yne

2-(tert-butyl)-but-1-en-3-yne

4-bromo-2-tert-butyl-but-1-en-3-yne

Downstream raw materials:

N-(neopentylidene)aniline

3,3-dimethyl-2-(4-nitro-phenylhydrazono)-butyric acid

3-Mercapto-6-(tert-butyl)-1,2,4-triazin-5(4H)-on

2-hydroxy-3,3-dimethylbutanoic acid

Refernces

• 1、 -. "Preparation method of 3, 3-dimethyl-2-oxobutyric acid and triazinone". Paragraph 0055; 0057; 0058; 0060; 0061; 0063; 0064; 0066. . Retrieved 2021/06/23.
• 2、 -. "Method for preparing 3,3-dimethyl-2-oxo-butyric acid". Paragraph 0041; 0046-0048; 0053-0055; 0058; 0059; 0062. . Retrieved 2020/06/16.