4-Methoxy-2,2-dimethyl-4-oxobutanoic acid

Base Information

• Chemical Name: 4-Methoxy-2,2-dimethyl-4-oxobutanoic acid
• CAS No.: 54043-71-9
• Molecular Formula: C7H12O4
• Molecular Weight: 160.17
• Hs Code.: 2918990090
• European Community (EC) Number: 823-372-3
• DSSTox Substance ID: DTXSID60504039
• Wikidata: Q72469578
• Mol file: 54043-71-9.mol

Synonyms:4-methoxy-2,2-dimethyl-4-oxobutanoic acid;54043-71-9;4-methyl ester 2,2-dimethyl-Butanedioic acid;SCHEMBL667170;DTXSID60504039;MUXJXSWYXDORJN-UHFFFAOYSA-N;MFCD16619681;AKOS015892787;CS-W022201;DS-6914;2,2-dimethyl-3-carbomethoxypropionic acid;4-methoxy-2,2-dimethyl-4-oxobutanoicacid;2,2-dimethylbutanedioic acid-4-methyl ester;4-methoxy-2,2-dimethyl-4-oxo-butanoic acid;A7857;FT-0656013;EN300-181963;A1-00934;Z1255393158

Chemical Property of 4-Methoxy-2,2-dimethyl-4-oxobutanoic acid

Chemical Property:

• Vapor Pressure: 0.00479mmHg at 25°C
• Melting Point: 49-50℃
• Boiling Point: 256.2°C at 760 mmHg
• PKA: 4.50±0.28(Predicted)
• Flash Point: 100.6°C
• PSA: 63.60000
• Density: 1.126g/cm³
• LogP: 0.66030
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 160.07355886
• Heavy Atom Count: 11
• Complexity: 171

Purity/Quality:

99% ^*data from raw suppliers

4-Methoxy-2,2-dimethyl-4-oxobutanoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(CC(=O)OC)C(=O)O
• Uses: 4-Methoxy-2,2-dimethyl-4-oxobutanoic acid is a useful research chemical.

Technology Process of 4-Methoxy-2,2-dimethyl-4-oxobutanoic acid

There total 9 articles about 4-Methoxy-2,2-dimethyl-4-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: 62.0%

methanol (67-56-1) + 2,2-dimethylsuccinic acid (597-43-3) → 4-methoxy-2,2-dimethyl-4-oxobutanoic acid (54043-71-9)

Guidance literature:

With sulfuric acid; at 0 - 20 ℃;

Reference yield:

methanol (67-56-1) + 2,2-dimethylsuccinic acid (597-43-3) → 4-methoxy-2,2-dimethyl-4-oxobutanoic acid (54043-71-9) + 2,2-dimethylbutanedioic acid 1-methyl ester (32980-26-0)

Guidance literature:

With sulfuric acid; for 16h; Title compound not separated from byproducts; Ambient temperature;

DOI:10.1021/jm970816j

Reference yield:

2,2-dimethylsuccinic acid (597-43-3) → 4-methoxy-2,2-dimethyl-4-oxobutanoic acid (54043-71-9)

Guidance literature:

With hydrogenchloride; sulfuric acid; In methanol;

upstream raw materials:

methanol

2,2-dimethylsuccinic acid

bromoacetic acid methyl ester

isobutyric Acid

Downstream raw materials:

3-[Benzyloxycarbonylamino]-3-methylbutanoic acid,methyl ester

3-(benzyloxycarbonylamino)-3-methylbutanoic acid

1-(4-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(methyl)amino)-2-methylbutan-2-yl)-3-(4-(tert-butyl)phenyl)urea

1-(4-((((3aR,4R,6R,6aR)-6-(6-amino-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl)(methyl)amino)-2-methylbutan-2-yl)-3-(4-(tert-butyl)phenyl)urea

Refernces

• 1、 Inoue, Kazuya,Nakamura, Noriaki,Ojida, Akio,Uchinomiya, Shohei. "Trimethyl-substituted carbamate as a versatile self-immolative linker for fluorescence detection of enzyme reactions". supporting information. . Retrieved 2020/05/25.
• 2、 -. "COSMETIC USES AND METHODS FOR INDOLINE GRANZYME B INHIBITOR COMPOSITIONS". Page/Page column 59; 103. . Retrieved 2014/10/15.