Dimethyl 3-oxoadipate

Base Information

• Chemical Name: Dimethyl 3-oxoadipate
• CAS No.: 5457-44-3
• Molecular Formula: C8H12 O5
• Molecular Weight: 188.18
• Hs Code.: 2918300090
• European Community (EC) Number: 226-716-5
• NSC Number: 24878
• DSSTox Substance ID: DTXSID70202993
• Nikkaji Number: J210.512H
• Wikidata: Q83076358
• ChEMBL ID: CHEMBL478572
• Mol file: 5457-44-3.mol

Synonyms:Dimethyl 3-oxoadipate;5457-44-3;Dimethyl 3-oxohexanedioate;Hexanedioic acid, 3-oxo-, dimethyl ester;1,6-dimethyl 3-oxohexanedioate;EINECS 226-716-5;dimethyl 3-oxo-adipate;dimethyl beta-oxoadipate;dimethyl beta-ketoadipate;Dimethyl 3-oxohexanedioate #;CHEMBL478572;SCHEMBL6560703;3-Oxoadipic acid dimethyl ester;DTXSID70202993;AMY31040;NSC24878;3-ketohexanedioic acid dimethyl ester;MFCD00008467;NSC 24878;NSC-24878;ZB1062;3-oxo-hexanedioic acid dimethyl ester;3-Oxohexanedioic acid, dimethyl ester;AKOS006230280;AS-57462;CS-0179341;FT-0625059;A12622

Chemical Property of Dimethyl 3-oxoadipate

Chemical Property:

• Vapor Pressure: 0.00631mmHg at 25°C
• Refractive Index: n20/D 1.444
• Boiling Point: 271.8°Cat760mmHg
• PKA: 10.15±0.46(Predicted)
• Flash Point: 107.7°C
• PSA: 69.67000
• Density: 1.142g/cm³
• LogP: 0.07180
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 188.06847348
• Heavy Atom Count: 13
• Complexity: 209

Purity/Quality:

97% ^*data from raw suppliers

DIMETHYL-3-OXOADIPATE 97.00% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC(=O)CCC(=O)CC(=O)OC

Technology Process of Dimethyl 3-oxoadipate

There total 19 articles about Dimethyl 3-oxoadipate 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: 70.0%

methyl hydrogen succinate (3878-55-5) + monomethyl monopotassium malonate (38330-80-2) → dimethyl 3-oxoadipate (5457-44-3)

Guidance literature:

methyl hydrogen succinate; With 1,1'-carbonyldiimidazole; In tetrahydrofuran; at 20 ℃; for 1h; Inert atmosphere;

monomethyl monopotassium malonate; With magnesium chloride; In tetrahydrofuran; at 20 - 40 ℃; for 13h; Inert atmosphere;

Reference yield: 41.0%

methanol (67-56-1) + 2,2-dimethyl-5-(3-ethoxycarbonyl-2-oxopropyl)-1,3-dioxane-4,6-dione (135452-67-4) → dimethyl 3-oxoadipate (5457-44-3)

Guidance literature:

With sulfuric acid; at 20 ℃; for 72h;

DOI:10.1007/BF00961389

Reference yield: 37.0%

methanol (67-56-1) + 2,2-dimethyl-5-(3-methoxycarbonyl-2-oxopropyl)-1,3-dioxane-4,6-dione (135452-66-3) → dimethyl 3-oxoadipate (5457-44-3)

Guidance literature:

With sulfuric acid; at 20 ℃; for 72h;

DOI:10.1007/BF00961389

upstream raw materials:

diazomethane

3-oxoadipic acid

methanol

2-acetyl-3-oxo-adipic acid 1-ethyl-6-methyldiester

Downstream raw materials:

3-semicarbazono-adipic acid dimethyl ester

3-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)-propionic acid methyl ester

5-chloro-4-oxo-valeric acid

3-(2-methoxycarbonyl-ethyl)-5-methyl-pyrrole-2,4-dicarboxylic acid-4-benzyl ester-2-methyl ester