Propanedioic acid, (1-phenylethyl)-, diethyl ester

Base Information

• Chemical Name: Propanedioic acid, (1-phenylethyl)-, diethyl ester
• CAS No.: 14618-12-3
• Molecular Formula: C15H20O4
• Molecular Weight: 264.321
• DSSTox Substance ID: DTXSID90437285
• Nikkaji Number: J914.407B
• Mol file: 14618-12-3.mol

Synonyms:14618-12-3;Propanedioic acid, (1-phenylethyl)-, diethyl ester;1,3-DIETHYL 2-(1-PHENYLETHYL)PROPANEDIOATE;Propanedioic acid, 2-(1-phenylethyl)-, 1,3-diethyl ester;Diethyl 2-(1-phenylethyl)propanedioate;SCHEMBL9225532;DTXSID90437285;ethyl 2-ethoxycarbonyl-3-phenylbutanoate;(1-Phenylethyl)malonic acid diethyl ester

Chemical Property of Propanedioic acid, (1-phenylethyl)-, diethyl ester

Chemical Property:

• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 264.13615911
• Heavy Atom Count: 19
• Complexity: 277

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(C(C)C1=CC=CC=C1)C(=O)OCC

Technology Process of Propanedioic acid, (1-phenylethyl)-, diethyl ester

There total 21 articles about Propanedioic acid, (1-phenylethyl)-, diethyl 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: 100.0%

dimethylaluminum chloride (1184-58-3) + diethyl benzalmalonate (5292-53-5) → diethyl (1-phenylethyl)malonate (14618-12-3)

Guidance literature:

In hexane; toluene; at -40 ℃; for 6h;

DOI:10.1055/s-1999-3589

Reference yield: 98.0%

2-(1-phenylethylidene)malonic acid diethyl ester (5294-56-4) → diethyl (1-phenylethyl)malonate (14618-12-3)

Guidance literature:

With bis(1,5-cyclooctadiene)diiridium(I) dichloride; potassium tert-butylate; C₈₀H₁₀₅N₂P; hydrogen; In ethanol; at 20 ℃; for 30h; under 7600.51 - 60804.1 Torr; Time; Schlenk technique; Glovebox; Sealed tube; Inert atmosphere; Autoclave;

Reference yield: 97.0%

→ diethyl (1-phenylethyl)malonate (14618-12-3)

Guidance literature:

With bis(1,5-cyclooctadiene)diiridium(I) dichloride; potassium tert-butylate; C₈₀H₁₀₅N₂P; hydrogen; In ethanol; at 20 ℃; for 12h; under 7600.51 - 60804.1 Torr; Schlenk technique; Glovebox; Sealed tube; Inert atmosphere; Autoclave;

upstream raw materials:

diethyl ethylidenemalonate

sodium diethylmalonate

(1-chloroethyl)benzene

sodium diethylmalonate

Downstream raw materials:

(1-phenyl-ethyl)-malonic acid

isopropyl-(1-phenyl-ethyl)-malonic acid diethyl ester

3-phenylbutyric acid

ethyl 2-methyl-2-carboethoxy-3-phenylbutyrate