2,2-Dimethylpropane-1,3-diyl bis(3-oxobutanoate)

Base Information

• Chemical Name: 2,2-Dimethylpropane-1,3-diyl bis(3-oxobutanoate)
• CAS No.: 14276-67-6
• Molecular Formula: C₁₃H₂₀O₆
• Molecular Weight: 272.298
• Hs Code.: 2918300090
• European Community (EC) Number: 686-701-8
• DSSTox Substance ID: DTXSID50541413
• Nikkaji Number: J391.175F
• Wikidata: Q72494004
• Mol file: 14276-67-6.mol

Synonyms:14276-67-6;2,2-Dimethylpropane-1,3-diyl bis(3-oxobutanoate);[2,2-dimethyl-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;Neopentylglycolycol Bis Acetoacetate;neopentyl glycol bis(acetoacetate);2,2-Dimethylpropane-1,3-diylbis(3-oxobutanoate);SCHEMBL650157;DTXSID50541413;RASITSWSKYLIEX-UHFFFAOYSA-N;AKOS015914321;A885104

Chemical Property of 2,2-Dimethylpropane-1,3-diyl bis(3-oxobutanoate)

Chemical Property:

• Boiling Point: 148 ºC (0.2 Torr)
• Flash Point: 164 ºC
• PSA: 86.74000
• Density: 1.114
• LogP: 1.05720
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 272.12598835
• Heavy Atom Count: 19
• Complexity: 335

Purity/Quality:

98%min ^*data from raw suppliers

2,2-Dimethylpropane-1,3-diyl bis(3-oxobutanoate) 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,2-Dimethylpropane-1,3-diyl bis(3-oxobutanoate)

There total 3 articles about 2,2-Dimethylpropane-1,3-diyl bis(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: 88.0%

2,2,6-trimethyl-4H-1,3-dioxin-4-one (5394-63-8) + 2,2-Dimethyl-1,3-propanediol (126-30-7) → Neopentyl glycol bisacetoacetate (14276-67-6)

Guidance literature:

In xylene; at 150 ℃; for 0.5h;

DOI:10.1021/jo00214a006

Reference yield: 87.0%

tert-butyl acetoacetate (1694-31-1) + 2,2-Dimethyl-1,3-propanediol (126-30-7) → Neopentyl glycol bisacetoacetate (14276-67-6)

Guidance literature:

In xylene; Heating;

DOI:10.1021/jo00005a013

Reference yield:

→ Neopentyl glycol bisacetoacetate (14276-67-6)

Guidance literature:

upstream raw materials:

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

2,2-Dimethyl-1,3-propanediol

tert-butyl acetoacetate

Refernces

• 1、 Witzeman, J. Stewart,Nottingham, W. Dell. "Transacetoacetylation with tert-Butyl Acetoacetate: Synthetic Apllications". . p. 1713 - 1718. Retrieved 2007/10/02.