2-Ethylhexyl acetoacetate

Base Information

• Chemical Name: 2-Ethylhexyl acetoacetate
• CAS No.: 6079-97-6
• Molecular Formula: C12H22 O3
• Molecular Weight: 214.305
• Hs Code.: 2918300090
• European Community (EC) Number: 228-018-6
• NSC Number: 53798
• DSSTox Substance ID: DTXSID701310770
• Nikkaji Number: J227.286E
• Mol file: 6079-97-6.mol

Synonyms:2-ethylhexyl 3-oxobutanoate;2-Ethylhexyl acetoacetate;6079-97-6;Acetoacetic acid, 2-ethylhexyl ester;EINECS 228-018-6;AI3-04690;Butanoic acid, 3-oxo-, 2-ethylhexyl ester;SCHEMBL650083;DTXSID701310770;NSC53798;NSC 53798;NSC-53798;3-Oxobutanoic acid 2-ethylhexyl ester;AKOS024390796;FT-0753087

Chemical Property of 2-Ethylhexyl acetoacetate

Chemical Property:

• Vapor Pressure: 4.43E-20mmHg at 25°C
• Boiling Point: 697.1°C at 760 mmHg
• Flash Point: 375.4°C
• PSA: 43.37000
• Density: 1.62g/cm³
• LogP: 2.72510
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 214.15689456
• Heavy Atom Count: 15
• Complexity: 199

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(CC)COC(=O)CC(=O)C

Technology Process of 2-Ethylhexyl acetoacetate

There total 3 articles about 2-Ethylhexyl acetoacetate 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: 85.0%

2-Ethylhexyl alcohol (104-76-7) + acetoacetic acid methyl ester (105-45-3) → 2-ethylhexyl 3-oxobutanoate (6079-97-6)

Guidance literature:

In neat (no solvent); at 110 ℃; for 3h; Green chemistry;

DOI:10.1016/j.tetlet.2013.09.130

Reference yield:

4-methyleneoxetan-2-one (674-82-8,2130-41-8) + 2-Ethylhexyl alcohol (104-76-7) → 2-ethylhexyl 3-oxobutanoate (6079-97-6)

Guidance literature:

With sulfuric acid; at 100 ℃;

Reference yield:

→ 2-ethylhexyl 3-oxobutanoate (6079-97-6)

Guidance literature:

2-Ethylhexylalkohol (5), Paraformaldehyd (Ggw. v. Ac2O/NaOAc, ca. 110grad);

upstream raw materials:

4-methyleneoxetan-2-one

2-Ethylhexyl alcohol

acetoacetic acid methyl ester

Refernces

• 1、 -. "Liquid oligomers containing acrylate unsaturation". . . Retrieved 2008/06/13.