Methyl 3,3-dimethyl-2-oxobutyrate

Base Information

• Chemical Name: Methyl 3,3-dimethyl-2-oxobutyrate
• CAS No.: 38941-46-7
• Molecular Formula: C7H12 O3
• Molecular Weight: 144.17
• Hs Code.: 2918300090
• European Community (EC) Number: 254-201-5
• DSSTox Substance ID: DTXSID80192235
• Nikkaji Number: J319.868E
• Wikidata: Q83064889
• Mol file: 38941-46-7.mol

Synonyms:38941-46-7;methyl 3,3-dimethyl-2-oxobutanoate;Methyl 3,3-dimethyl-2-oxobutyrate;EINECS 254-201-5;Butanoic acid, 3,3-dimethyl-2-oxo-, methyl ester;SCHEMBL678560;DTXSID80192235;Methyl3,3-dimethyl-2-oxobutyrate;MFCD11975839;AKOS015969625;Trimethylbrenztraubensaure(methyl)ester;BS-37937;3,3-Dimethyl-2-oxobutyric acid methyl ester;FT-0704985

Chemical Property of Methyl 3,3-dimethyl-2-oxobutyrate

Chemical Property:

• Vapor Pressure: 1.05mmHg at 25°C
• Boiling Point: 177.2°Cat760mmHg
• Flash Point: 62.5°C
• PSA: 43.37000
• Density: 0.996g/cm³
• LogP: 0.77460
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 144.078644241
• Heavy Atom Count: 10
• Complexity: 153

Purity/Quality:

99% ^*data from raw suppliers

methyl3,3-dimethyl-2-oxobutanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Methyl 3,3-dimethyl-2-oxobutyrate

There total 8 articles about Methyl 3,3-dimethyl-2-oxobutyrate 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: 90.0%

O-Methyl 3,3-dimethyl-2-oxobutanethioate (74128-95-3) → methyl trimethylpyruvate (38941-46-7)

Guidance literature:

With mercury(II) diacetate; In acetic acid; Ambient temperature;

DOI:10.1002/mrc.1260321011

Reference yield: 88.0%

1,1-Bis-benzotriazol-1-yl-1-methoxy-3,3-dimethyl-butan-2-one (170166-51-5) → methyl trimethylpyruvate (38941-46-7)

Guidance literature:

With Amberlite H⁺ ion exchange resin IR-120 HPC; water; In methanol; Heating;

Reference yield:

Methylhydroperoxyacetat (64771-65-9) → methyl trimethylpyruvate (38941-46-7)

Guidance literature:

With Coprinus peroxidase; 2-methoxy-phenol; In water; at 20 ℃; for 336h; pH 7.0;

DOI:10.1021/jo990201p

upstream raw materials:

methanol

3,3-dimethyl-butan-2-one

O-Methyl 3,3-dimethyl-2-oxobutanethioate

1,1-Bis-benzotriazol-1-yl-1-methoxy-3,3-dimethyl-butan-2-one

Downstream raw materials:

5-tert-Butyl-5-hydroxy-2-phenyl-hexa-2,3-dienedioic acid dimethyl ester

4-amino-6-tert-butyl-5-oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazine

2,5-bis<2-(1-carbomethoxy-2,2-dimethylpropylidene)hydrazino>-1,3,4-thiadiazole

methyl tert-leucinate

Refernces

• 1、 Gassmann, J.,Guenther, H.,Osternack, K.,Sawluk, A.,Thimm, K.,Voss, J.. "ESR Studies on Carboxylic Esters. Part 13 - Electron Spin Resonance Spectroscopy and Molecular Orbital Calculations on the Radical Anions of 2-Oxo-carbothioate and 2-Oxo-carbodithioate Esters". . p. 624 - 630. Retrieved 1994.
• 2、 Creary, Xavier,Burtch, Elizabeth A.. "Remarkably Facile Solvolyses of Triflates via Carbocationic Processes in Dimethyl Sulfoxide". . p. 1227 - 1234. Retrieved 2007/10/03.
• 3、 Katritzky, Alan R.,Wang, Zuoquan,Wells, Adam P.,Steel, Peter J.. "ALTERNATE PREPARATION OF α-KETO ESTERS FROM ACID CHLORIDES". . p. 457 - 462. Retrieved 2007/10/02.