Ethyl 4-(4-methylphenyl)-4-oxobutanoate

Base Information

• Chemical Name: Ethyl 4-(4-methylphenyl)-4-oxobutanoate
• CAS No.: 6942-61-6
• Molecular Formula: C13H16 O3
• Molecular Weight: 220.268
• Hs Code.: 2918300090
• NSC Number: 57273
• DSSTox Substance ID: DTXSID80288662
• Nikkaji Number: J1.163.005G
• Wikidata: Q82025742
• Mol file: 6942-61-6.mol

Synonyms:6942-61-6;ETHYL 4-(4-METHYLPHENYL)-4-OXOBUTYRATE;Ethyl 4-(4-methylphenyl)-4-oxobutanoate;Ethyl 4-oxo-4-(p-tolyl)butanoate;4-Oxo-4-p-tolylbutanoic acid, ethyl ester;Ethyl 4-oxo-4-(p-tolyl)butyrate;MFCD00266564;Benzenebutanoic acid,4-methyl-g-oxo-, ethyl ester;NSC57273;SCHEMBL10749473;DTXSID80288662;Ethyl4-oxo-4-(p-tolyl)butanoate;LFHSFGIXTQENJM-UHFFFAOYSA-N;NSC-57273;AKOS004905828;MB01089;AS-10596;CS-0326614;E1195;Ethyl 4-(4-methylphenyl)-4-oxobutanoate #;D97719;ETHYL 4-(4-METHYLPHENYL )-4-OXOBUTYRATE;4-(4'-methylphenyl)-4-oxobutyric acid ethyl ester

Chemical Property of Ethyl 4-(4-methylphenyl)-4-oxobutanoate

Chemical Property:

• Vapor Pressure: 6.59E-05mmHg at 25°C
• Melting Point: 43 °C
• Boiling Point: 344.4°C at 760 mmHg
• Flash Point: 151.2°C
• PSA: 43.37000
• Density: 1.065g/cm³
• LogP: 2.52100
• Solubility.: soluble in Methanol
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 220.109944368
• Heavy Atom Count: 16
• Complexity: 240

Purity/Quality:

97% ^*data from raw suppliers

Ethyl4-(4-methylphenyl)-4-oxobutyrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCC(=O)C1=CC=C(C=C1)C

Technology Process of Ethyl 4-(4-methylphenyl)-4-oxobutanoate

There total 23 articles about Ethyl 4-(4-methylphenyl)-4-oxobutanoate 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%

ethanol (64-17-5) + 3-(4-methylbenzoyl)propionic acid (4619-20-9) → ethyl 4-oxo-4-(p-tolyl)butanoate (6942-61-6)

Guidance literature:

With toluene-4-sulfonic acid; Reflux;

DOI:10.3390/molecules23030637

Reference yield: 88.0%

S-2-pyridyl 4-methylbenzothiolate (74032-45-4) + ethyl acrylate (140-88-5,9003-32-1) → ethyl 4-oxo-4-(p-tolyl)butanoate (6942-61-6)

Guidance literature:

With C₅₃H₇₄CoN₅O₁₅⁽¹⁺⁾*ClO₄^(1-)*H₂O; ammonium chloride; zinc; In acetonitrile; at 19 - 25 ℃; for 16h; Sealed tube; Inert atmosphere; Irradiation;

DOI:10.1002/adsc.201700913

Reference yield: 79.0%

4-hydroxy-4-p-tolyl-but-2-ynoic acid ethyl ester (117937-03-8) → ethyl 4-oxo-4-(p-tolyl)butanoate (6942-61-6)

Guidance literature:

With formic acid; bis(triphenylphosphine) palladium (Il) acetate; tributyl-amine; In N,N-dimethyl-formamide; at 60 ℃; for 3h;

DOI:10.1016/S0040-4039(00)80324-X

upstream raw materials:

ethanol

3-(4-methylbenzoyl)propionic acid

4-hydroxy-4-p-tolyl-but-2-ynoic acid ethyl ester

ethyl 3-iodopropanoate

Downstream raw materials:

2,2,5-trimethyl-5-p-tolyl-tetrahydro-furan

γ-methyl-γ-p-tolyl-vinylacetic acid

4-p-tolyl-hex-3-enoic acid

1-phenyl-4-p-tolyl-cyclopenta-1,3-diene