Ethyl 6-methyl-3-oxoheptanoate

Base Information

• Chemical Name: Ethyl 6-methyl-3-oxoheptanoate
• CAS No.: 57689-16-4
• Molecular Formula: C10H18O3
• Molecular Weight: 186.251
• Hs Code.: 2918300090
• European Community (EC) Number: 823-124-4
• DSSTox Substance ID: DTXSID30577659
• Nikkaji Number: J1.638.437B
• Wikidata: Q82467730
• Mol file: 57689-16-4.mol

Synonyms:ETHYL 6-METHYL-3-OXOHEPTANOATE;57689-16-4;6-methyl-3-oxo-heptanoic acid ethyl ester;SCHEMBL2262832;DTXSID30577659;LLAQANOMMFENEZ-UHFFFAOYSA-N;MFCD03844432;AKOS008148190;LS-06680;CS-0261844;EN300-80237;A1-09507;Z839817114

Chemical Property of Ethyl 6-methyl-3-oxoheptanoate

Chemical Property:

• Vapor Pressure: 0.08mmHg at 25°C
• Boiling Point: 226.9oC at 760 mmHg
• Flash Point: 89.1oC
• PSA: 43.37000
• Density: 0.957g/cm3
• LogP: 1.94490
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 186.125594432
• Heavy Atom Count: 13
• Complexity: 173

Purity/Quality:

97% ^*data from raw suppliers

Ethyl6-methyl-3-oxoheptanoate 95% ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC(=O)CCC(C)C

Technology Process of Ethyl 6-methyl-3-oxoheptanoate

There total 11 articles about Ethyl 6-methyl-3-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: 55.0%

diazoacetic acid ethyl ester (623-73-4) + isocaproic aldehyde (1119-16-0) → ethyl 6-methyl-3-oxoheptanoate (57689-16-4)

Guidance literature:

With tin(ll) chloride; In dichloromethane; at 25 ℃; for 1.16667h;

Reference yield: 51.0%

Isobutyl iodide (513-38-2) + ethyl acetoacetate (141-97-9) → ethyl 6-methyl-3-oxoheptanoate (57689-16-4)

Guidance literature:

ethyl acetoacetate; With sodium hydride; In tetrahydrofuran; at 0 ℃; for 0.333333h;

With tert.-butyl lithium; In tetrahydrofuran; pentane; at 0 ℃; for 30h;

Isobutyl iodide; In tetrahydrofuran; pentane; Further stages.;

DOI:10.1016/j.bmc.2008.05.049

Reference yield: 40.0%

ethyl tert-butyl (4-methylvaleroyl)malonate (80572-74-3) → ethyl 6-methyl-3-oxoheptanoate (57689-16-4)

Guidance literature:

With toluene-4-sulfonic acid; In benzene; for 2h; Heating;

DOI:10.1021/jo00346a029

upstream raw materials:

4-methylvaleroyl chloride

sodium ethyl acetylacetate enolate

5-Methyl-2-hexanone

Diethyl carbonate

Downstream raw materials:

3-(4-fluoro-benzylamino)-6-methyl-heptanoic acid ethyl ester