Diethyl 2-(2-phenylacetyl)propanedioate

Base Information

• Chemical Name: Diethyl 2-(2-phenylacetyl)propanedioate
• CAS No.: 20320-59-6
• Molecular Formula: C15H18O5
• Molecular Weight: 278.305
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID30447383
• Wikidata: Q82266248
• Mol file: 20320-59-6.mol

Synonyms:Diethyl 2-(2-phenylacetyl)propanedioate;20320-59-6;diethyl 2-(phenylacetyl)malonate;Diethyl (phenylacetyl)propanedioate;Propanedioic acid, 2-(2-phenylacetyl)-, 1,3-diethyl ester;SCHEMBL13495167;DTXSID30447383;AKOS010952018

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Chemical Property of Diethyl 2-(2-phenylacetyl)propanedioate

Chemical Property:

• Boiling Point: 120 °C(Press: 0.01 Torr)
• PKA: 8.76±0.59(Predicted)
• PSA: 69.67000
• Density: 1.148±0.06 g/cm3(Predicted)
• LogP: 1.54060
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 278.11542367
• Heavy Atom Count: 20
• Complexity: 326

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(C(=O)CC1=CC=CC=C1)C(=O)OCC
• Physical properties: Diethyl(phenylacetyl)malonate has a boiling point of 120 °C. Its density is predicted to be 1.148±0.06 g/cm3.
• Uses: Organic synthesis intermediates.

Technology Process of Diethyl 2-(2-phenylacetyl)propanedioate

There total 12 articles about Diethyl 2-(2-phenylacetyl)propanedioate 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%

phenylacetyl chloride (103-80-0) + diethyl malonate (105-53-3) → diethyl 2-(2-phenylacetyl)malonate (20320-59-6)

Guidance literature:

diethyl malonate; With ethanol; magnesium; In tetrachloromethane; toluene; for 1h; Heating;

phenylacetyl chloride; In tetrachloromethane; toluene; at 20 ℃; for 1h;

DOI:10.1081/SCC-120015395

Reference yield:

ethanol (64-17-5) + 2,2-dimethyl-5-(2-phenylacetyl)-1,3-dioxane-4,6-dione (74965-87-0) → diethyl 2-(2-phenylacetyl)malonate (20320-59-6)

Guidance literature:

for 3h; Reflux;

Reference yield:

diethyl acetylmalonate (570-08-1) → diethyl 2-(2-phenylacetyl)malonate (20320-59-6)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 24 percent / NH₂NH₂ / ethanol / 3 h / Heating

2.1: Mg; EtOH / CCl₄; toluene / 1 h / Heating

2.2: 90 percent / CCl₄; toluene / 1 h / 20 °C

With ethanol; magnesium; hydrazine; In tetrachloromethane; ethanol; toluene;

DOI:10.1081/SCC-120015395

upstream raw materials:

sodium diethylmalonate

phenylacetyl chloride

diethyl malonate

diethyl acetylmalonate

Downstream raw materials:

2,N-diphenylacetamide

Naphthalin-2-sulfonsaeure-<1-benzyl-2,2-diaethoxycarbonyl-vinyl-ester>

phenylacetic acid

malonic acid