Benzenepropanoic acid, beta-oxo-, 4-methylphenyl ester

Base Information

• Chemical Name: Benzenepropanoic acid, beta-oxo-, 4-methylphenyl ester
• CAS No.: 67801-43-8
• Molecular Formula: C16H14O3
• Molecular Weight: 254.285
• European Community (EC) Number: 267-164-5
• DSSTox Substance ID: DTXSID9070618
• Nikkaji Number: J317.165E
• Wikidata: Q81997988
• Mol file: 67801-43-8.mol

Synonyms:67801-43-8;Benzenepropanoic acid, beta-oxo-, 4-methylphenyl ester;(4-methylphenyl) 3-oxo-3-phenylpropanoate;p-Tolyl 3-oxo-3-phenylpropionate;EINECS 267-164-5;Benzenepropanoic acid, .beta.-oxo-, 4-methylphenyl ester;SCHEMBL9957160;DTXSID9070618;p - tolyl 3 - oxo - 3 - phenylpropionate;beta-Oxobenzenepropionic acid 4-methylphenyl ester

Chemical Property of Benzenepropanoic acid, beta-oxo-, 4-methylphenyl ester

Chemical Property:

• Vapor Pressure: 6.48E-07mmHg at 25°C
• Boiling Point: 409.5°Cat760mmHg
• Flash Point: 182.2°C
• PSA: 43.37000
• Density: 1.159g/cm³
• LogP: 3.17340
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 254.094294304
• Heavy Atom Count: 19
• Complexity: 310

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)OC(=O)CC(=O)C2=CC=CC=C2

Technology Process of Benzenepropanoic acid, beta-oxo-, 4-methylphenyl ester

There total 5 articles about Benzenepropanoic acid, beta-oxo-, 4-methylphenyl ester 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%

4-methylphenyl 3-(ethylenedioxy)-3-phenylpropanoate (110623-99-9) → 4-methylphenyl benzoylacetate (67801-43-8)

Guidance literature:

With sulfuric acid; silica gel; In chloroform; for 6h;

Reference yield:

p-cresol (106-44-5) → 4-methylphenyl benzoylacetate (67801-43-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 68 percent / 4-dimethylaminopyridine, N,N'-dicyclohexylcarbodiimide / CHCl₃ / 0.25 h / Ambient temperature

2: 90 percent / 20percent H₂SO₄, SiO₂ / CHCl₃ / 6 h

With dmap; sulfuric acid; silica gel; dicyclohexyl-carbodiimide; In chloroform;

Reference yield:

ethyl 3,3-(ethylenedioxy)-3-phenylpropanoate (27773-03-1) → 4-methylphenyl benzoylacetate (67801-43-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 10 percent NaOH / 1 h / Heating

2: 68 percent / 4-dimethylaminopyridine, N,N'-dicyclohexylcarbodiimide / CHCl₃ / 0.25 h / Ambient temperature

3: 90 percent / 20percent H₂SO₄, SiO₂ / CHCl₃ / 6 h

With dmap; sodium hydroxide; sulfuric acid; silica gel; dicyclohexyl-carbodiimide; In chloroform;

upstream raw materials:

4-methylphenyl 3-(ethylenedioxy)-3-phenylpropanoate

p-cresol

ethyl 3,3-(ethylenedioxy)-3-phenylpropanoate

ethyl 3-oxo-3-phenylpropionate

Downstream raw materials:

1-(2-hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dione

6-methylflavone