Dimethyl (3-oxopentyl)propanedioate

Base Information

• Chemical Name: Dimethyl (3-oxopentyl)propanedioate
• CAS No.: 111209-93-9
• Molecular Formula: C10H16O5
• Molecular Weight: 216.234
• DSSTox Substance ID: DTXSID10536542
• Nikkaji Number: J2.096.955E
• Wikidata: Q82411253

Synonyms:111209-93-9;dimethyl (3-oxopentyl)malonate;Dimethyl (3-oxopentyl)propanedioate;DTXSID10536542

Chemical Property of Dimethyl (3-oxopentyl)propanedioate

Chemical Property:

• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 216.09977361
• Heavy Atom Count: 15
• Complexity: 230

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)CCC(C(=O)OC)C(=O)OC

Technology Process of Dimethyl (3-oxopentyl)propanedioate

There total 2 articles about Dimethyl (3-oxopentyl)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: 21.0%

dimethyl diazomalonate (6773-29-1) + pentan-3-one (96-22-0) → dimethyl 2-hydroxymalonate (34259-29-5) + dimethyl methoxymalonate (5018-30-4) + methyl 2-(methoxycarbonyl)-5-oxoheptanoate (37069-22-0) + methyl 2-(methoxycarbonyl)-3-oxoheptanoate (111209-93-9) + 2,2-diethyl-5-(methoxycarbonyl)-1,3-dioxolan-4-one

Guidance literature:

for 10h; Product distribution; Irradiation; reaction in the presence of benzophenone;

DOI:10.1021/ja00209a034

Reference yield: 13.0%

dimethyl diazomalonate (6773-29-1) + pentan-3-one (96-22-0) → methyl 2-(methoxycarbonyl)-5-oxoheptanoate (37069-22-0) + methyl 2-(methoxycarbonyl)-3-oxoheptanoate (111209-93-9) + 2,2-diethyl-5-(methoxycarbonyl)-1,3-dioxolan-4-one + malonic acid dimethyl ester (108-59-8)

Guidance literature:

benzophenone; for 10h; Further byproducts given; Irradiation;

DOI:10.1021/ja00209a034

Reference yield: 40.0%

methyl 2,3-dichlorocrotonate (91841-95-1,91841-96-2) + methyl 2-(methoxycarbonyl)-3-oxoheptanoate (111209-93-9) → Me (Z)-2-Cl-3-MeO-2-butenoate (82481-23-0) + methyl 2-chloro-3,3-dimethoxy-butanoate (18456-95-6) + 3-Chloro-4-hydroxy-2-methyl-5-propionyl-cyclohexa-2,4-diene-1,1-dicarboxylic acid dimethyl ester + (1R,6S)-6-Ethyl-2-methylene-7-oxa-bicyclo[4.1.0]heptane-1,3,3-tricarboxylic acid trimethyl ester (91842-06-7)

Guidance literature:

With sodium methylate; In methanol; diethyl ether; at 0 ℃; for 2h;

DOI:10.1021/jo00194a023

upstream raw materials:

dimethyl diazomalonate

pentan-3-one

Downstream raw materials:

Me (Z)-2-Cl-3-MeO-2-butenoate

methyl 2-chloro-3,3-dimethoxy-butanoate

(1R,6S)-6-Ethyl-2-methylene-7-oxa-bicyclo[4.1.0]heptane-1,3,3-tricarboxylic acid trimethyl ester

4-Ethyl-2-methyl-isophthalic acid dimethyl ester

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