Ethyl 5-oxoheptanoate

Base Information

• Chemical Name: Ethyl 5-oxoheptanoate
• CAS No.: 70432-50-7
• Molecular Formula: C9H16O3
• Molecular Weight: 172.22200
• Hs Code.: 2918300090
• European Community (EC) Number: 860-513-8
• DSSTox Substance ID: DTXSID40500094
• Nikkaji Number: J132.380F
• Wikidata: Q82351452
• Mol file: 70432-50-7.mol

Synonyms:ETHYL 5-OXOHEPTANOATE;70432-50-7;MFCD01320338;ETHYL5-OXOHEPTANOATE;SCHEMBL3947515;5-Oxoheptanoic acid ethyl ester;DTXSID40500094;AKOS006278162;EN300-7540930

Chemical Property of Ethyl 5-oxoheptanoate

Chemical Property:

• Vapor Pressure: 0.036mmHg at 25°C
• Boiling Point: 241.4oC at 760 mmHg
• Flash Point: 98.6oC
• PSA: 43.37000
• Density: 0.969g/cm3
• LogP: 1.69890
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 172.109944368
• Heavy Atom Count: 12
• Complexity: 152

Purity/Quality:

97% ^*data from raw suppliers

Ethyl5-oxoheptanoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC(=O)CCCC(=O)OCC

Technology Process of Ethyl 5-oxoheptanoate

There total 7 articles about Ethyl 5-oxoheptanoate 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: 98.0%

ethyl 5-oxo-6-heptenoate (38049-10-4) → ethyl 5-oxoheptanoate (70432-50-7)

Guidance literature:

With 10% Pd/C; hydrogen; In ethyl acetate; at 20 ℃; for 4h; Schlenk technique; Inert atmosphere;

DOI:10.1002/adsc.201200258

Reference yield: 72.0%

2-methylcyclohexane-1,3-dione (1193-55-1) + ethanol (64-17-5) → ethyl 5-oxoheptanoate (70432-50-7)

Guidance literature:

With tropylium tetrafluoroborate; In neat (no solvent); at 100 ℃; for 16h; Solvent; Temperature; Inert atmosphere;

DOI:10.1039/C8CC07329E

Reference yield:

Ethyl 4-bromobutyrate (2969-81-5) → ethyl 5-oxoheptanoate (70432-50-7)

Guidance literature:

Multi-step reaction with 3 steps

1.1: sodium iodide / acetone / 60 °C / Schlenk technique; Inert atmosphere

2.1: copper; zinc / N,N-dimethyl acetamide; toluene / 20 - 80 °C / Schlenk technique; Inert atmosphere

2.2: 4 h / Schlenk technique; Inert atmosphere

3.1: 10% Pd/C; hydrogen / ethyl acetate / 4 h / 20 °C / Schlenk technique; Inert atmosphere

With 10% Pd/C; hydrogen; copper; sodium iodide; zinc; In N,N-dimethyl acetamide; ethyl acetate; acetone; toluene; 2.1: |Finkelstein Reaction;

DOI:10.1002/adsc.201200258

upstream raw materials:

5-oxoheptanoic acid

ethanol

ethyl 4-cyanobutyrate

Ethyl 4-bromobutyrate

Downstream raw materials:

4-methyl-cyclohexane-1,3-dione