Ethyl 2-acetyl-3-oxooctanoate

Base Information

• Chemical Name: Ethyl 2-acetyl-3-oxooctanoate
• CAS No.: 60462-02-4
• Molecular Formula: C12H20 O4
• Molecular Weight: 228.288
• Hs Code.: 2918300090
• European Community (EC) Number: 262-246-7
• NSC Number: 101562
• DSSTox Substance ID: DTXSID30886399
• Nikkaji Number: J268.200A
• Mol file: 60462-02-4.mol

Synonyms:Ethyl 2-acetyl-3-oxooctanoate;60462-02-4;Octanoic acid, 2-acetyl-3-oxo-, ethyl ester;EINECS 262-246-7;NSC101562;DTXSID30886399;NSC 101562;NSC-101562;2-Acetyl-3-oxooctanoic acid ethyl ester

Chemical Property of Ethyl 2-acetyl-3-oxooctanoate

Chemical Property:

• Vapor Pressure: 0.00111mmHg at 25°C
• Boiling Point: 300.6°C at 760 mmHg
• Flash Point: 127.1°C
• PSA: 60.44000
• Density: 1.015g/cm³
• LogP: 1.90410
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 228.13615911
• Heavy Atom Count: 16
• Complexity: 258

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(=O)C(C(=O)C)C(=O)OCC

Technology Process of Ethyl 2-acetyl-3-oxooctanoate

There total 3 articles about Ethyl 2-acetyl-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: 98.0%

ethyl acetoacetate (141-97-9) + Hexanoyl chloride (142-61-0) → ethyl 2-acetyl-3-oxooctanoate (60462-02-4)

Guidance literature:

ethyl acetoacetate; With ethanol; magnesium; In tetrachloromethane; toluene; for 1h; Heating;

Hexanoyl chloride; In tetrachloromethane; toluene; at 0 - 20 ℃; for 1.5h;

DOI:10.3987/COM-04-10216

Reference yield:

ethyl acetoacetate (141-97-9) → ethyl 2-acetyl-3-oxooctanoate (60462-02-4)

Guidance literature:

With ethanol; magnesium ethylate; benzene; Anschliessend Behandeln mit Hexanoylchlorid_.;

Reference yield:

sodium ethyl acetylacetate enolate (1007476-32-5) + Hexanoyl chloride (142-61-0) → ethyl 2-acetyl-3-oxooctanoate (60462-02-4)

Guidance literature:

upstream raw materials:

ethyl acetoacetate

sodium ethyl acetylacetate enolate

Hexanoyl chloride

Downstream raw materials:

2,4-nonanedione

2-butylylcyclohexane-1,3-dione

ethyl 5-oxodecanoate

ethyl 3-oxooctanoate

Refernces

• 1、 Jung, Jae-Chul,Blake Watkins,Avery, Mitchell A.. "Synthesis and cyclization reaction of pyrazolin-5-one derivatives". . p. 77 - 94. Retrieved 2007/10/03.