Methyl 3-oxo-4-phenylbutanoate

Base Information

• Chemical Name: Methyl 3-oxo-4-phenylbutanoate
• CAS No.: 37779-49-0
• Molecular Formula: C11H12O3
• Molecular Weight: 192.214
• Hs Code.: 2918300090
• European Community (EC) Number: 673-445-7
• DSSTox Substance ID: DTXSID40375082
• Nikkaji Number: J354.760D
• Wikidata: Q63392714
• Mol file: 37779-49-0.mol

Synonyms:methyl 3-oxo-4-phenylbutanoate;37779-49-0;3-oxo-4-phenylbutyric acid methyl ester;3-Oxo-4-phenyl-butyric acid methyl ester;methyl 3-oxo-4-phenylbutyrate;MFCD03424746;4-Phenylacetoacetic Acid Methyl Ester;Methyl phenylacetylacetate;UPCMLD00WJAB48;Methyl 4-Phenylacetoacetate;methyl gamma-phenylacetoacetate;methyl 4-phenyl-3-oxobutyrate;SCHEMBL2637708;AMY6577;DTXSID40375082;DTMSEOVTDVSPDO-UHFFFAOYSA-N;AB7590;AKOS006345775;CS-W005173;AS-10293;beta-oxo-benzenebutanoic acid methyl ester;SY005594;FT-0639408;M2396;A823870;3-oxo-4-phenyl-butyric acid methyl ester, AldrichCPR;Q63392714;methyl 3-oxo-4-phenyl-butanoate;Methyl 3-Oxo-4-phenylbutanoate

Chemical Property of Methyl 3-oxo-4-phenylbutanoate

Chemical Property:

• Vapor Pressure: 0.00574mmHg at 25°C
• Refractive Index: 1.509
• Boiling Point: 273.4 °C at 760 mmHg
• PKA: 10.47±0.46(Predicted)
• Flash Point: 116 °C
• PSA: 43.37000
• Density: 1.115 g/cm³
• LogP: 1.36130
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 192.078644241
• Heavy Atom Count: 14
• Complexity: 205

Purity/Quality:

97% ^*data from raw suppliers

Methyl 3-Oxo-4-phenylbutyrate (mixture of isomers) >96.0%(GC) ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CC(=O)CC1=CC=CC=C1

Technology Process of Methyl 3-oxo-4-phenylbutanoate

There total 26 articles about Methyl 3-oxo-4-phenylbutanoate 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: 100.0%

methanol (67-56-1) + 5-(1-hydroxy-2-phenylethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (66696-84-2) → methyl 3-oxo-4-phenylbutanoate (37779-49-0)

Guidance literature:

In toluene; at 80 ℃; for 3.5h;

DOI:10.1055/s-2008-1067157

Reference yield: 99.0%

cycl-isopropylidene malonate (2033-24-1) + phenylacetyl chloride (103-80-0) → methyl 3-oxo-4-phenylbutanoate (37779-49-0)

Guidance literature:

With pyridine; In dichloromethane; at 0 - 20 ℃; for 6h;

DOI:10.1002/anie.201307835

Reference yield: 95.0%

cis-Methyl 3,4-epoxy-4-phenylbutanoate (78861-23-1) → methyl 3-oxo-4-phenylbutanoate (37779-49-0)

Guidance literature:

boron trifluoride diethyl etherate; In benzene; for 1.5h; Ambient temperature;

upstream raw materials:

ethyl 2-acetyl-3-oxo-4-phenylbutanoate

sodium methylate

methanol

5-(1-hydroxy-2-phenylethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

Downstream raw materials:

Methyl-phenylacetylsuccinat

5-benzyl-2-methyl-4H-thieno[3,2-b]pyrrole-3,6-dicarboxylic acid 3-ethyl ester 6-methyl ester

methyl 8-oxo-9-phenyl-8H-cyclopent[a]acenaphthylene-7-carboxylate

3-Amino-4-phenyl-crotonsaeure-methylester