Methyl 2,2-diethylacetoacetate

Base Information

• Chemical Name: Methyl 2,2-diethylacetoacetate
• CAS No.: 85153-63-5
• Molecular Formula: C9H16O3
• Molecular Weight: 172.224
• European Community (EC) Number: 285-846-0
• DSSTox Substance ID: DTXSID80234301
• Nikkaji Number: J309.848F
• Wikidata: Q83116050
• Mol file: 85153-63-5.mol

Synonyms:Methyl 2,2-diethylacetoacetate;85153-63-5;methyl 2,2-diethyl-3-oxobutanoate;EINECS 285-846-0;SCHEMBL4901424;DTXSID80234301;methyl2,2-diethyl-3-oxobutanoate;AKOS017483623;2,2-Diethylacetoacetic acid methyl ester;EN300-208822;Butanoic acid, 2,2-diethyl-3-oxo-, methyl ester;Z1222424782

Chemical Property of Methyl 2,2-diethylacetoacetate

Chemical Property:

• Vapor Pressure: 0.352mmHg at 25°C
• Boiling Point: 198.9°C at 760 mmHg
• Flash Point: 74.1°C
• Density: 0.968g/cm³
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 172.109944368
• Heavy Atom Count: 12
• Complexity: 180

Purity/Quality:

98%Min ^*data from raw suppliers

methyl2,2-diethyl-3-oxobutanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CC)(C(=O)C)C(=O)OC

Technology Process of Methyl 2,2-diethylacetoacetate

There total 3 articles about Methyl 2,2-diethylacetoacetate 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:

acetoacetic acid methyl ester (105-45-3) → methyl 2-ethyl-3-oxobutanoate (51756-08-2) + 2,2-diethyl-acetoacetic acid methyl ester (85153-63-5)

Guidance literature:

With C₃₃H₃₁NP₂Pd⁽²⁺⁾*2F₆Sb⁽¹⁺⁾; In nitromethane-d3; at 70 ℃; for 24h; under 750.075 Torr; Autoclave;

DOI:10.1021/om1006787

Reference yield:

methanol (67-56-1) + ethyl 2,2-diethyl-3-oxobutanoate (1619-57-4) → 2,2-diethyl-acetoacetic acid methyl ester (85153-63-5)

Guidance literature:

With alcoholate;

Reference yield:

methanol (67-56-1) + ethyl acetoacetate (141-97-9) + ethyl iodide (75-03-6) → 2,2-diethyl-acetoacetic acid methyl ester (85153-63-5)

Guidance literature:

With sodium;

upstream raw materials:

methanol

ethyl 2,2-diethyl-3-oxobutanoate

ethyl acetoacetate

ethyl iodide

Downstream raw materials:

2,2-diethyl-3-(toluene-4-sulfonyloxy)-butyraldehyde

3-(p-Toluolsulfonyloxy)-2,2-diethyl-buttersaeure-methylester

3-(p-Toluolsulfonyloxy)-2,2-diethyl-butanol-⁽¹⁾

2-Ethylbutanoic acid

Refernces