(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 3-oxobutanoate

Base Information

• Chemical Name: (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 3-oxobutanoate
• CAS No.: 85513-98-0
• Molecular Formula: C10H16O5
• Molecular Weight: 216.231
• DSSTox Substance ID: DTXSID901006076

Synonyms:85513-98-0;Butanoic acid, 3-oxo-, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-oxobutanoate;SCHEMBL3188329;DTXSID901006076

Chemical Property of (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 3-oxobutanoate

Chemical Property:

• Vapor Pressure: 0.00269mmHg at 25°C
• Boiling Point: 286.1°C at 760 mmHg
• Flash Point: 132.4°C
• Density: 1.098g/cm³
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 216.09977361
• Heavy Atom Count: 15
• Complexity: 259

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CC(=O)OCC1COC(O1)(C)C

Technology Process of (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 3-oxobutanoate

There total 3 articles about (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 3-oxobutanoate 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: 100.0%

2,2,6-trimethyl-4H-1,3-dioxin-4-one (5394-63-8) + (R,S)-2,2-dimethyl-1,3-dioxolane-4-methanol (100-79-8,36543-79-0) → 1,2-isopropylidene glyceryl-3-acetoacetate (85513-98-0)

Guidance literature:

In toluene; at 20 - 130 ℃; for 3.5h; Inert atmosphere;

DOI:10.1055/s-0034-1379184

Reference yield:

2-acetoacetic acid (541-50-4) + (R,S)-2,2-dimethyl-1,3-dioxolane-4-methanol (100-79-8,36543-79-0) → 1,2-isopropylidene glyceryl-3-acetoacetate (85513-98-0)

Guidance literature:

With potassium 3-oxobutanoate; at 100 - 110 ℃;

DOI:10.1002/jps.2600720318

Reference yield:

4-methyleneoxetan-2-one (674-82-8,2130-41-8) + (R,S)-2,2-dimethyl-1,3-dioxolane-4-methanol (100-79-8,36543-79-0) → 1,2-isopropylidene glyceryl-3-acetoacetate (85513-98-0)

Guidance literature:

potassium acetate; at 100 - 110 ℃;

DOI:10.1248/cpb.32.2020

upstream raw materials:

4-methyleneoxetan-2-one

(R,S)-2,2-dimethyl-1,3-dioxolane-4-methanol

2-acetoacetic acid

2,2,6-trimethyl-4H-1,3-dioxin-4-one

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