Methyl 3-(4-methylphenyl)-3-oxopropanoate

Base Information

• Chemical Name: Methyl 3-(4-methylphenyl)-3-oxopropanoate
• CAS No.: 22027-51-6
• Molecular Formula: C11H12 O3
• Molecular Weight: 192.214
• Hs Code.: 2918300090
• European Community (EC) Number: 673-458-8
• NSC Number: 157310
• DSSTox Substance ID: DTXSID50303199
• Nikkaji Number: J1.871.255E
• Wikidata: Q72492753
• Mol file: 22027-51-6.mol

Synonyms:22027-51-6;methyl 3-(4-methylphenyl)-3-oxopropanoate;Methyl 3-oxo-3-(p-tolyl)propanoate;3-oxo-3-(4-tolyl)propionic acid methyl ester;3-Oxo-3-p-tolyl-propionicacidmethylester;methyl 3-oxo-3-p-tolylpropanoate;3-Oxo-3-p-tolyl-propionic acid methyl ester;MFCD03424778;Methyl 3-Oxo-3-(4-methylphenyl)propionate;Methyl3-oxo-3-(p-tolyl)propanoate;NSC157310;methyl 4-methylbenzoylacetate;Methyl 4'-Methylbenzoylacetate;SCHEMBL1201267;Methyl (4-methylbenzoyl)acetate;Benzenepropanoic acid, 4-methyl-beta-oxo-, methyl ester;DTXSID50303199;AM854;AB7594;STL134827;AKOS005744949;NSC 157310;NSC-157310;AS-44858;SY122682;3-oxo-3-p-tolylPropanoic acid methyl ester;CS-0197026;FT-0652473;3-Oxo-3-(4-tolyl)propanoic acid methyl ester;3-oxo-3-(p-tolyl)-propionic acid methyl ester;3-(4-Methylphenyl)-3-oxopropanoic acid methyl ester;3-Oxo-3-p-tolyl-propionic acid methyl ester, AldrichCPR

Chemical Property of Methyl 3-(4-methylphenyl)-3-oxopropanoate

Chemical Property:

• Vapor Pressure: 0.00491mmHg at 25°C
• Boiling Point: 276.1°Cat760mmHg
• Flash Point: 117.5°C
• PSA: 43.37000
• Density: 1.106g/cm³
• LogP: 1.74080
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 192.078644241
• Heavy Atom Count: 14
• Complexity: 215

Purity/Quality:

99% ^*data from raw suppliers

Methyl 3-(4-methylphenyl)-3-oxopropanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(=O)CC(=O)OC

Technology Process of Methyl 3-(4-methylphenyl)-3-oxopropanoate

There total 11 articles about Methyl 3-(4-methylphenyl)-3-oxopropanoate 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: 96.0%

para-methylacetophenone (122-00-9) + carbonic acid dimethyl ester (616-38-6) → 3-oxo-3-p-tolyl-propionic acid methyl ester (22027-51-6)

Guidance literature:

carbonic acid dimethyl ester; With sodium hydride; at 20 ℃; Inert atmosphere;

para-methylacetophenone; for 4h; Inert atmosphere; Reflux;

DOI:10.1039/c1cc14926a

Reference yield: 85.0%

magnesium monomethyl malonate + p-Toluic acid (99-94-5) → 3-oxo-3-p-tolyl-propionic acid methyl ester (22027-51-6)

Guidance literature:

p-Toluic acid; With 1,1'-carbonyldiimidazole; In tetrahydrofuran; at 20 ℃; for 10h;

magnesium monomethyl malonate; In tetrahydrofuran; at 20 ℃; for 18h; Further stages.;

DOI:10.1002/adsc.200390021

Reference yield: 50.0%

methanol (67-56-1) + C18H20N4O(2+)*2I(1-) (92173-75-6) → 3-oxo-3-p-tolyl-propionic acid methyl ester (22027-51-6)

Guidance literature:

With triethylamine; for 2h; Ambient temperature;

upstream raw materials:

methanol

1-(4-methylphenyl)-3,3-di(1-imidazolyl)-2-propen-1-one

C₁₈H₂₀N₄O⁽²⁺⁾*2I^(1-)

p-Toluic acid

Downstream raw materials:

1-(4-methylphenyl)-1,3-propanediol

3-hydroxy-3-(4-methoxyphenyl)-propionic acid methyl ester

3-hydroxy-3-(4-methoxyphenyl)-propionic acid methyl ester

(Z)-methyl 3-acetamido-3-(4-methylphenyl)-2-propenoate

Refernces

• 1、 Chen, Li-Jun,Li, Wei,Shen, Bao-Chun,Sun, Zhong-Wen,Xie, Hui-Ding,Zhang, Cong-Cong. "Enantioselective decarboxylative Mannich reaction of β-keto acids withC-alkynylN-BocN,O-acetals: access to chiral β-keto propargylamines". supporting information. p. 8607 - 8612. Retrieved 2021/10/20.
• 2、 -. "1-cyclohexylpyrazolone carboxylesterase 1 inhibitor as well as preparation and application thereof". Paragraph 0036; 0061-0064. . Retrieved 2021/01/30.