Ethyl 6-oxohexanoate

Base Information

• Chemical Name: Ethyl 6-oxohexanoate
• CAS No.: 27983-42-2
• Molecular Formula: C8H14O3
• Molecular Weight: 158.197
• DSSTox Substance ID: DTXSID30457523
• Nikkaji Number: J1.636.864D
• Wikidata: Q82280391
• Mol file: 27983-42-2.mol

Synonyms:ethyl 6-oxohexanoate;27983-42-2;Hexanoic acid, 6-oxo-, ethyl ester;6-oxohexanoic acid ethyl ester;ethyl6-oxohexanoate;Ethyl 5-formylpentanoate;SCHEMBL1306604;6-oxo-hexanoic acid ethyl ester;DTXSID30457523;UWNBKRSENSOXKX-UHFFFAOYSA-N;MFCD17170722;AKOS017515102;AM85368;BS-44480;FT-0696257;N10652

Chemical Property of Ethyl 6-oxohexanoate

Chemical Property:

• Boiling Point: 97-98 °C(Press: 10 Torr)
• PSA: 43.37000
• Density: 0.9994 g/cm3(Temp: 418 °C)
• LogP: 1.30880
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 158.094294304
• Heavy Atom Count: 11
• Complexity: 121

Purity/Quality:

97% ^*data from raw suppliers

Ethyl6-Oxohexanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCCCC=O
• Uses: Ethyl 6-Oxohexanoate is a reagent used in the synthesis of pharmaceutical agents. Used in the design and synthesis of anti-cancer agents as well as in multi-acting inhibitors against HDAC, FL3 and JAK2.

Technology Process of Ethyl 6-oxohexanoate

There total 2 articles about Ethyl 6-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: 76.0%

5-(ethoxycarbonyl)pentyl 1-naphthyl selenide (1073930-92-3) → naphthalene (91-20-3,71998-51-1,72931-45-4) + ethyl hex-5-enoate (54653-25-7) + 6-hydroxy-hexanoic acid ethyl ester (5299-60-5) + 5-carboethoxypentanal (27983-42-2) + 2-bis[3,5bis(trifluoromethyl)phenyl]diselane (1787-80-0)

Guidance literature:

With oxygen; In pentane; at 20 ℃; for 0.25h; Time; Reactivity; UV-irradiation;

DOI:10.1021/jo801730j

Reference yield: 73.0%

5-(ethoxycarbonyl)pentyl phenyl telluride (1192601-83-4) → ethyl hex-5-enoate (54653-25-7) + 6-hydroxy-hexanoic acid ethyl ester (5299-60-5) + 5-carboethoxypentanal (27983-42-2)

Guidance literature:

With oxygen; In hexane; for 0.0333333h; UV-irradiation;

DOI:10.1021/ol901943f

Reference yield: 90.0%

5-carboethoxypentanal (27983-42-2) + (S)-1-(4-methoxyphenyl)ethylamine (6298-96-0,22038-86-4,35600-82-9,41851-59-6) → (S,E)-ethyl 6-((1-(4-methoxyphenyl)ethyl)imino)hexanoate (1346004-19-0)

Guidance literature:

5-carboethoxypentanal; With magnesium sulfate; In dichloromethane; for 0.0833333h; Inert atmosphere;

(S)-1-(4-methoxyphenyl)ethylamine; In dichloromethane; at 20 ℃; for 3h; Inert atmosphere;

DOI:10.1021/ol202750u

upstream raw materials:

5-(ethoxycarbonyl)pentyl 1-naphthyl selenide

5-(ethoxycarbonyl)pentyl phenyl telluride

Downstream raw materials:

ethyl 4-(1H-indol-3-yl) butanoate

4-(5-benzyloxy-indol-3-yl)-butyric acid

7-(3',4'-dimethoxyphenyl)heptanoic acid

7-(2,3-dimethoxyphenyl)heptanoic acid