2-Pentenedioic acid, diethyl ester

Base Information

• Chemical Name: 2-Pentenedioic acid, diethyl ester
• CAS No.: 2049-67-4
• Molecular Formula: C9H14 O4
• Molecular Weight: 186.208
• Hs Code.: 2917190090
• NSC Number: 62678
• Nikkaji Number: J802.663G
• Mol file: 2049-67-4.mol

Synonyms:diethyl (Z)-pent-2-enedioate;2-Pentenedioic acid, diethyl ester;SCHEMBL61548;NSC62678;NSC-62678;(Z)-2-Pentenedioic acid diethyl ester;cis-pent-2-enedioic acid diethyl ester;73192-75-3;2-Pentenedioic acid, diethyl ester, (Z)-

Chemical Property of 2-Pentenedioic acid, diethyl ester

Chemical Property:

• Vapor Pressure: 0.0459mmHg at 25°C
• Refractive Index: n20/D 1.446(lit.)
• Boiling Point: 237°Cat760mmHg
• Flash Point: 106.7°C
• PSA: 52.60000
• Density: 1.048g/cm³
• LogP: 1.05890
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 186.08920892
• Heavy Atom Count: 13
• Complexity: 196

Purity/Quality:

98%,99%, ^*data from raw suppliers

Diethylglutaconate 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC=CC(=O)OCC
• Isomeric SMILES: CCOC(=O)C/C=C\C(=O)OCC

Technology Process of 2-Pentenedioic acid, diethyl ester

There total 1 articles about 2-Pentenedioic acid, 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:

ethanol (64-17-5) + glutaconic acid (1724-02-3) → diethyl glutaconate (2049-67-4)

Guidance literature:

With sulfuric acid;

DOI:10.1021/jacs.1c12959

Reference yield: 89.0%

diethyl glutaconate (2049-67-4) + ethyl (3-methoxybenzoyl)acetate (27834-99-7) → diethyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methoxybenzoyl)pentanedioate

Guidance literature:

With sodium ethanolate; In ethanol; at 20 - 50 ℃; for 4h; Inert atmosphere;

DOI:10.1002/asia.201402865

Reference yield: 85.0%

diethyl glutaconate (2049-67-4) + ethyl (4-chlorobenzoyl)acetate (2881-63-2) → diethyl 2-(4-chlorobenzoyl)-3-(2-ethoxy-2-oxoethyl)pentanedioate

Guidance literature:

With sodium ethanolate; In ethanol; at 20 - 50 ℃; for 19h; Inert atmosphere;

DOI:10.1002/asia.201402865

upstream raw materials:

ethanol

glutaconic acid

Downstream raw materials:

Diethyl glutarate

1,3-diethyl 2-aminoglutarate

(Z)-3-(3-Ethoxycarbonyl-phenyl)-pent-2-enedioic acid diethyl ester

3-(3-Nitrophenyl)-2-pentendisaeure-diethylester

Refernces