Diethyl benzylmalonate

Base Information

• Chemical Name: Diethyl benzylmalonate
• CAS No.: 607-81-8
• Deprecated CAS: 581796-75-0
• Molecular Formula: C14H18O4
• Molecular Weight: 250.295
• Hs Code.: 2917.39 DERIVATION
• European Community (EC) Number: 210-142-7
• NSC Number: 631631,41169,8720
• UNII: 40Y0X0XN6P
• DSSTox Substance ID: DTXSID4022078
• Nikkaji Number: J134.657A
• Wikidata: Q27258358
• Mol file: 607-81-8.mol

Synonyms:Diethyl benzylmalonate;607-81-8;Diethyl 2-benzylmalonate;diethyl 2-benzylpropanedioate;Benzylmalonic acid diethyl ester;Propanedioic acid, (phenylmethyl)-, diethyl ester;Malonic acid, benzyl-, diethyl ester;Malonic acid, 2-benzyl-, diethyl ester;diethyl benzyl malonate;NSC 8720;diethyl benzylpropanedioate;EINECS 210-142-7;NSC 41169;UNII-40Y0X0XN6P;AI3-01359;40Y0X0XN6P;Propanedioic acid, 2-(phenylmethyl)-, 1,3-diethyl ester;2-benzylmalonic acid diethyl ester;diethyl (phenylmethyl)propanedioate;NSC-8720;NSC-41169;NSC631631;NSC-631631;1,3-diethyl 2-benzylpropanedioate;MFCD00009166;Diethyl 2-benzylmalonate #;Diethyl benzylmalonate, 98%;SCHEMBL165382;DTXSID4022078;NSC8720;2-benzyl-malonic acid diethyl ester;NSC41169;STL264259;benzyl-propanedioic acid diethyl ester;AKOS000120927;CS-W020389;DS-14643;LS-184889;AM20040831;B0423;FT-0622854;EN300-20770;1,1-BIS(ETHOXYCARBONYL)-2-PHENYLETHANE;A24548;O11719;(PHENYLMETHYL)PROPANEDIOIC ACID DIETHYL ESTER;Q-101294;Q27258358;F0001-1589;(phenylmethyl)-propanedioicacidiethylester

Chemical Property of Diethyl benzylmalonate

Chemical Property:

• Appearance/Colour: Colourless Liquid
• Vapor Pressure: 0.00115mmHg at 25°C
• Melting Point: 164 - 166oC
• Refractive Index: n20/D 1.486(lit.)
• Boiling Point: 300 °C at 760 mmHg
• PKA: 12.56±0.46(Predicted)
• Flash Point: 154.7 °C
• PSA: 52.60000
• Density: 1.094 g/cm³
• LogP: 1.97150
• Storage Temp.: Refrigerator
• Solubility.: Chloroform, Methanol
• Water Solubility.: immiscible
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 250.12050905
• Heavy Atom Count: 18
• Complexity: 251

Purity/Quality:

99% ^*data from raw suppliers

Diethyl Benzylmalonate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 24/25-36-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(CC1=CC=CC=C1)C(=O)OCC
• Uses: Diethyl Benzylmalonate (cas# 607-81-8) is a compound useful in organic synthesis. Diethyl benzylmalonate was used in the synthesis of macrocyclic ligands and determination of stability constants of their Cu(II), Ni(II) and Co(II) complexes. It was used as starting reagent for the synthesis of 2-benzyl-1,3-propane diol.

Technology Process of Diethyl benzylmalonate

There total 71 articles about Diethyl benzylmalonate 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: 99.0%

diethyl benzalmalonate (5292-53-5) → diethyl 2-benzylmalonate (607-81-8)

Guidance literature:

With sodium tetrahydroborate; ruthenium trichloride; In tetrahydrofuran; water; at 20 ℃; for 5h;

DOI:10.1016/j.tetlet.2007.10.017

Reference yield: 99.0%

benzyl bromide (100-39-0) + diethyl malonate (105-53-3) → diethyl 2-benzylmalonate (607-81-8)

Guidance literature:

With sodium ethanolate; In ethanol; for 2h; Heating;

DOI:10.1016/S0022-328X(01)01238-4

Reference yield: 83.0%

benzylamine (100-46-9) + diethyl malonate (105-53-3) → diethyl 2-benzylmalonate (607-81-8)

Guidance literature:

With copper(l) chloride; sodium sulfite; In nitromethane; at 65 ℃; for 35h; Temperature;

upstream raw materials:

diethyl benzoylmalonate

sodium diethylmalonate

benzyldimethylphenylammonium chloride

sodium diethylmalonate

Downstream raw materials:

4-benzyl-1-(1-methyl-[4]piperidyl)-pyrazolidine-3,5-dione

3-benzyl-pyrido[1,2-a]pyrimidine-2,4-dione

2-benzyl-1-hydroxy-4H-[4,7]phenanthrolin-3-one

diethyl 2-benzyl-2-(2-cyanoethyl)malonate

Refernces

• 1、 -. "FRUSTRATED LEWIS PAIR-IMPREGNATED POROUS MATERIALS AND USES THEREOF". Page/Page column 73; 80-81. . Retrieved 2021/01/23.
• 2、 Condon, Sylvie,Le Gall, Erwan,Pichon, Christophe,Presset, Marc,Xavier, Tania. "Preparation of mono-substituted malonic acid half oxyesters (SMAHOs)". supporting information. p. 2085 - 2094. Retrieved 2021/09/02.