Ethyl 7-methyl-3-oxooctanoate

Base Information

• Chemical Name: Ethyl 7-methyl-3-oxooctanoate
• CAS No.: 84389-67-3
• Molecular Formula: C₁₁H₂₀O₃
• Molecular Weight: 200.278
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID20445353
• Wikidata: Q82263725
• Mol file: 84389-67-3.mol

Synonyms:84389-67-3;ETHYL ISOAMYLACETOACETATE;ETHYL 7-METHYL-3-OXOOCTANOATE;Octanoic acid,7-methyl-3-oxo-, ethyl ester;SCHEMBL5642115;DTXSID20445353;GZUWNFIBFADJNF-UHFFFAOYSA-N;BP-10758;FT-0641952

Chemical Property of Ethyl 7-methyl-3-oxooctanoate

Chemical Property:

• Vapor Pressure: 0.051mmHg at 25°C
• Refractive Index: 1.43
• Boiling Point: 235.1°C at 760 mmHg
• Flash Point: 92.5°C
• PSA: 43.37000
• Density: 0.947g/cm³
• LogP: 2.33500
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 200.14124450
• Heavy Atom Count: 14
• Complexity: 185

Purity/Quality:

98%min ^*data from raw suppliers

Ethyl isoamylacetoacetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 7-methyl-3-oxooctanoate

There total 5 articles about Ethyl 7-methyl-3-oxooctanoate 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: 99.0%

cycl-isopropylidene malonate (2033-24-1) + ethanol (64-17-5) + 5-methylhexanoic acid (628-46-6) → ethyl 7-methyl-3-oxooctanoate (84389-67-3)

Guidance literature:

cycl-isopropylidene malonate; 5-methylhexanoic acid; With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 20 ℃;

ethanol; Heating / reflux;

Reference yield:

C13H20O5 → ethyl 7-methyl-3-oxooctanoate (84389-67-3)

Guidance literature:

In ethanol; for 4h; Reflux;

DOI:10.1016/j.bmc.2018.10.044

Reference yield:

5-methylhexanoyl chloride (5699-78-5) + ethyl acetate (141-78-6) → ethyl 7-methyl-3-oxooctanoate (84389-67-3)

Guidance literature:

ethyl acetate; With lithium hexamethyldisilazane; In tetrahydrofuran; at -78 ℃; for 0.583333h;

5-methylhexanoyl chloride; In tetrahydrofuran; at -78 ℃; for 1.11667h;

DOI:10.1021/acs.joc.7b02318

upstream raw materials:

cycl-isopropylidene malonate

ethanol

5-methylhexanoic acid

5-methylhexanoyl chloride