Methyl 3-oxo-2-phenylpropanoate

Base Information

• Chemical Name: Methyl 3-oxo-2-phenylpropanoate
• CAS No.: 5894-79-1
• Deprecated CAS: 79901-65-8
• Molecular Formula: C10H10O3
• Molecular Weight: 178.188
• Hs Code.: 2918300090
• European Community (EC) Number: 227-577-3
• DSSTox Substance ID: DTXSID70884197
• Nikkaji Number: J223.868C
• ChEMBL ID: CHEMBL3785651
• Mol file: 5894-79-1.mol

Synonyms:methyl 3-oxo-2-phenylpropanoate;5894-79-1;methyl a-formylphenylacetate;19242-49-0;Methyl alpha-formylphenylacetate;Methyl formylphenylacetate;METHYLA-FORMYLPHENYLACETATE;Benzeneacetic acid, alpha-formyl-, methyl ester;alpha-Formylbenzeneacetic acid methyl ester;Malonaldehydic acid, phenyl-, methyl ester;Benzeneacetic acid, .alpha.-formyl-, methyl ester;EINECS 227-577-3;EC 227-577-3;methyl formyl phenylacetate;SCHEMBL2596959;CHEMBL3785651;DTXSID70884197;METHYL -FORMYLPHENYLACETATE;MFCD00236385;AKOS006273071;AM100998;BS-28942;FT-0714904;H11991;W-105352

Chemical Property of Methyl 3-oxo-2-phenylpropanoate

Chemical Property:

• Vapor Pressure: 0.011mmHg at 25°C
• Melting Point: 104 °C
• Refractive Index: 1.511
• Boiling Point: 262.3 °C at 760 mmHg
• PKA: 6.84±0.29(Predicted)
• Flash Point: 111.1 °C
• PSA: 43.37000
• Density: 1.136 g/cm³
• LogP: 1.14210
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 178.062994177
• Heavy Atom Count: 13
• Complexity: 183

Purity/Quality:

99.9% ^*data from raw suppliers

Methyl 2-formylphenylacetate 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 3-oxo-2-phenylpropanoate

There total 14 articles about Methyl 3-oxo-2-phenylpropanoate 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%

ethyl acetate (141-78-6) + benzeneacetic acid methyl ester (101-41-7) → methyl 2-formyl-2-phenylacetate (5894-79-1)

Guidance literature:

ethyl acetate; benzeneacetic acid methyl ester; With titanium tetrachloride; In dichloromethane; at -5 - 0 ℃; for 2h;

With triethylamine; In dichloromethane; at -5 - 10 ℃;

Reference yield: 66.1%

benzeneacetic acid methyl ester (101-41-7) + formic acid ethyl ester (109-94-4) → methyl 2-formyl-2-phenylacetate (5894-79-1)

Guidance literature:

benzeneacetic acid methyl ester; With sodium; In toluene; for 0.5h; Cooling with ice;

formic acid ethyl ester; In toluene; at 5 - 20 ℃; for 17h;

DOI:10.1016/j.bmcl.2016.02.055

Reference yield: 34.0%

methyl R-α-phenylglycidate (98393-28-3) + acetonitrile (75-05-8,26809-02-9) → methyl 2-formyl-2-phenylacetate (5894-79-1) + 2-methyl-4-phenyl-4,5-dihydro-oxazole-4-carboxylic acid methyl ester

Guidance literature:

With trimethylsilyl trifluoromethanesulfonate; boron trifluoride diethyl etherate; at 0 ℃; for 0.0833333h;

DOI:10.1016/S0040-4039-(00)00842-X

upstream raw materials:

Methyl formate

benzeneacetic acid methyl ester

methyl R-α-phenylglycidate

acetonitrile

Downstream raw materials:

methyl tropate

N-(β-Methoxycarbonyl-styryl)-O.O-diethyl-phosphorsaeureamid

3-(Diethyl-hydrazono)-2-phenyl-propionic acid methyl ester

(E)-3-(5,5-Dimethyl-2-oxo-2λ⁵-[1,3,2]dioxaphosphinan-2-ylamino)-2-phenyl-acrylic acid methyl ester