4-(4-Methoxyphenyl)-2-methyl-4-oxobutanoic acid

Base Information

• Chemical Name: 4-(4-Methoxyphenyl)-2-methyl-4-oxobutanoic acid
• CAS No.: 5717-16-8
• Molecular Formula: C12H14 O4
• Molecular Weight: 222.241
• Hs Code.: 2918990090
• European Community (EC) Number: 689-925-4
• DSSTox Substance ID: DTXSID90501016
• Mol file: 5717-16-8.mol

Synonyms:5717-16-8;4-(4-methoxyphenyl)-2-methyl-4-oxobutanoic acid;2-Methyl-4-oxo-4-(4'-methoxyphenyl)butyric acid;4-(4-Methoxyphenyl)-2-methyl-4-oxobutyric acid;4-(4-methoxyphenyl)-2-methyl-4-oxo-butanoic acid;SCHEMBL1376745;DTXSID90501016;NYKZHPAJYHMOLD-UHFFFAOYSA-N;MFCD01221307;AKOS010910128;CS-0233112;FT-0635818;EN300-130876;F93544;4-(4-methoxyphenyl)-2-methyl-4-oxobutanoicacid;A831335;Z838957264

Chemical Property of 4-(4-Methoxyphenyl)-2-methyl-4-oxobutanoic acid

Chemical Property:

• PSA: 63.60000
• LogP: 1.98870
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 222.08920892
• Heavy Atom Count: 16
• Complexity: 254

Purity/Quality:

98%Min ^*data from raw suppliers

2-Methyl-4-oxo-4-(4''-methoxyphenyl)butyricAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC(=O)C1=CC=C(C=C1)OC)C(=O)O

Technology Process of 4-(4-Methoxyphenyl)-2-methyl-4-oxobutanoic acid

There total 8 articles about 4-(4-Methoxyphenyl)-2-methyl-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: 95.0%

3-(4-methoxybenzoyl)-2-methylenepropionic acid (101973-94-8) → 2-methyl-4-oxo-4-(4-methoxyphenyl)-butyric acid (5717-16-8)

Guidance literature:

With hydrogen; palladium diacetate; zinc trifluoromethanesulfonate; 1,4-di(diphenylphosphino)-butane; In 1,2-dichloro-ethane; at 60 ℃; for 12h; under 750.075 Torr; chemoselective reaction; Autoclave;

DOI:10.1039/c9ob00005d

Reference yield: 80.0%

(4-methoxy-phenyl)-morpholin-4-yl-acetonitrile (15190-13-3) + methacrylic acid methyl ester (80-62-6,114512-63-9,143476-91-9,25188-98-1,9011-14-7) → 2-methyl-4-oxo-4-(4-methoxyphenyl)-butyric acid (5717-16-8)

Guidance literature:

(4-methoxy-phenyl)-morpholin-4-yl-acetonitrile; With sodium hydride; In N,N-dimethyl-formamide; at 0 ℃; for 0.5h;

methacrylic acid methyl ester; In N,N-dimethyl-formamide; at 0 - 20 ℃;

Reference yield: 60.0%

methoxybenzene (100-66-3) + 2-methylsuccinic anhydride (4100-80-5) → 2-methyl-4-oxo-4-(4-methoxyphenyl)-butyric acid (5717-16-8)

Guidance literature:

With aluminum (III) chloride; In nitrobenzene; at 0 - 20 ℃;

DOI:10.1002/hlca.201000435

upstream raw materials:

methoxybenzene

2-methylsuccinic anhydride

2,2-diethoxy-5-(4-methoxy-phenyl)-3-methyl-2,3-dihydro-furan

ethyl 2-methyl-4-(4-methoxyphenyl)-4-oxobutanoate

Downstream raw materials:

4-(4-methoxyphenyl)-2-methylbutanoic acid

ethyl 2-methyl-4-(4-methoxyphenyl)-4-oxobutanoate

6-(p-Methoxyphenyl)-4-methyl-3(2H)-pyridazinone

C₁₁H₁₀N₂O₂