Diethyl 3-oxoheptanedioate

Base Information

• Chemical Name: Diethyl 3-oxoheptanedioate
• CAS No.: 40420-22-2
• Molecular Formula: C11H18O5
• Molecular Weight: 230.261
• Hs Code.: 2918300090
• European Community (EC) Number: 254-912-0
• UNII: S5AY9ZBZ4R
• DSSTox Substance ID: DTXSID70193433
• Nikkaji Number: J236.636C
• Wikidata: Q72462070
• Mol file: 40420-22-2.mol

Synonyms:Diethyl 3-oxoheptanedioate;Diethyl 3-oxopimelate;40420-22-2;S5AY9ZBZ4R;1,7-diethyl 3-oxoheptanedioate;Heptanedioic acid, 3-oxo-, diethyl ester;EINECS 254-912-0;UNII-S5AY9ZBZ4R;3-Oxopimelic Acid Diethyl Ester;Heptanedioic acid, 3-oxo-, 1,7-diethyl ester;Diethyl 3-oxoheptane-1,7-dioate;DIethyl-3-OXOPIMELATE;Diethyl 3-oxoheptanedioate #;SCHEMBL1223746;DTXSID70193433;3-Oxoheptanedioic Acid Diethyl Ester;MFCD00009214;AKOS015916162;AS-58821;FT-0624828;O0229;A873347

Chemical Property of Diethyl 3-oxoheptanedioate

Chemical Property:

• Appearance/Colour: clear light yellow to yellow-brownish liquid
• Vapor Pressure: 0.00391mmHg at 25°C
• Refractive Index: n20/D 1.447(lit.)
• Boiling Point: 342 °C at 760 mmHg
• PKA: 10.56±0.46(Predicted)
• Flash Point: 132.1 °C
• PSA: 69.67000
• Density: 1.075 g/cm³
• LogP: 1.24210
• Storage Temp.: 2-8°C
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 230.11542367
• Heavy Atom Count: 16
• Complexity: 247

Purity/Quality:

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

Diethyl 3-Oxopimelate 96% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOC(=O)CCCC(=O)CC(=O)OCC
• Uses: Diethyl 3-oxopimelate was used in synthesis of 2′-, 5′-and centrally tethered C-branched spermine oligo-DNAs on the solid support.

Technology Process of Diethyl 3-oxoheptanedioate

There total 3 articles about Diethyl 3-oxoheptanedioate 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:

→ diethyl 3-oxoheptanedioate (40420-22-2)

Guidance literature:

With diethyl ether; Sieden; Erhitzen des erhaltenen Tricarbonsaeureesters mit Naphthalin-sulfonsaeure-⁽²⁾ auf 190-200gradC;

DOI:10.1021/ja01174a007

Reference yield:

2-oxo-pentane-1,1,5-tricarboxylic acid triethyl ester (92373-14-3) → diethyl 3-oxoheptanedioate (40420-22-2)

Guidance literature:

With water; at 150 ℃;

Reference yield:

2-acetyl-3-oxo-heptanedioic acid diethyl ester (61983-62-8) → diethyl 3-oxoheptanedioate (40420-22-2)

Guidance literature:

With diethyl ether; ammonia;

upstream raw materials:

2-acetyl-3-oxo-heptanedioic acid diethyl ester

2-oxo-pentane-1,1,5-tricarboxylic acid triethyl ester

Downstream raw materials:

2-(3-methoxy-phenethyl)-3-oxo-heptanedioic acid diethyl ester

α-(2,3-Dimethylphenaethyl)-β-oxopimelinsaeureaethylester

3-[3-hydroxy-5-oxo-2-(β-styryl)cyclopent-1-enyl]-propanoic acid

3-[3,5-dioxo-2-(β-styryl)cyclopent-1-enyl]propanoic acid