Ethyl 4-oxohexanoate

Base Information

• Chemical Name: Ethyl 4-oxohexanoate
• CAS No.: 3249-33-0
• Molecular Formula: C8H14 O3
• Molecular Weight: 158.197
• Hs Code.: 2918300090
• European Community (EC) Number: 878-955-5
• DSSTox Substance ID: DTXSID30483443
• Nikkaji Number: J132.358J
• Wikidata: Q82320787
• Mol file: 3249-33-0.mol

Synonyms:ethyl 4-oxohexanoate;3249-33-0;4-oxo-hexanoic acid ethyl ester;MFCD00068986;ethyl 4-oxo-hexanoate;starbld0009720;SCHEMBL135579;DTXSID30483443;PQKGUECTOZFPSE-UHFFFAOYSA-N;AKOS010910115;CS-0230245;FT-0727836;EN300-102899

Chemical Property of Ethyl 4-oxohexanoate

Chemical Property:

• Vapor Pressure: 0.11mmHg at 25°C
• Refractive Index: 1.421
• Boiling Point: 221°Cat760mmHg
• Flash Point: 88.3°C
• PSA: 43.37000
• Density: 0.981g/cm³
• LogP: 1.30880
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 158.094294304
• Heavy Atom Count: 11
• Complexity: 140

Purity/Quality:

98%min ^*data from raw suppliers

Ethyl4-oxohexanoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)CCC(=O)OCC

Technology Process of Ethyl 4-oxohexanoate

There total 3 articles about Ethyl 4-oxohexanoate 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: 6.0%

(furan-2-yloxy)-trimethylsilane (61550-02-5) + ethyl iodide (75-03-6) → ethyl 4-oxohexanoate (3249-33-0) + 5-ethyl-5H-furan-2-one (2407-43-4)

Guidance literature:

With silver trifluoroacetate; In dichloromethane; at -78 - 20 ℃; for 4h;

DOI:10.1039/c39880000364

Reference yield:

tert-butylmagnesium chloride (677-22-5) + Ethyl propionate (105-37-3,20741-13-3) → 2,2-dimethyl-3-pentanol (3970-62-5) + ethyl 4-oxohexanoate (3249-33-0)

Guidance literature:

With diethyl ether;

DOI:10.1021/ja01215a510

Reference yield:

diethyl ether (60-29-7,927820-24-4) + succinoyl dichloride (543-20-4) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 4,4-diethylbutyrolactone (1608-93-1) + 5-ethoxy-5-ethyl-dihydro-furan-2-one (99769-48-9) + ethyl 4-oxohexanoate (3249-33-0)

Guidance literature:

DOI:10.1021/jo01105a022

upstream raw materials:

tert-butylmagnesium chloride

Ethyl propionate

(furan-2-yloxy)-trimethylsilane

ethyl iodide

Downstream raw materials:

hexane-1,4-diol

4-oxohexanoic acid

isopropyl 5-fluoro-1-[[4-(1H-imidazol-1-yl)phenyl]methyl]-3-methyl-1H-indole-2-propanoate

ethyl 2-[2-ethyl-4-(p-tolyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridin-3-yl]pentanoate

Refernces