Trimethylolmethyl ketone

Base Information

• Chemical Name: Trimethylolmethyl ketone
• CAS No.: 4852-67-9
• Molecular Formula: C6H12O4
• Molecular Weight: 148.159
• UNII: 0IVE32MD0V
• DSSTox Substance ID: DTXSID901263652
• Wikidata: Q27236837
• Mol file: 4852-67-9.mol

Synonyms:Trimethylolmethyl ketone;0IVE32MD0V;4852-67-9;UNII-0IVE32MD0V;2-Butanone, 4-hydroxy-3,3-bis(hydroxymethyl)-;trimethylolpropane ether;SCHEMBL2561638;DTXSID901263652;4-Hydroxy-3,3-bis(hydroxymethyl)-2-butanone;4-HYDROXY-3,3-BIS(HYDROXYMETHYL)BUTAN-2-ONE;Q27236837

Chemical Property of Trimethylolmethyl ketone

Chemical Property:

• XLogP3: -2.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 148.07355886
• Heavy Atom Count: 10
• Complexity: 109

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)C(CO)(CO)CO

Technology Process of Trimethylolmethyl ketone

There total 2 articles about Trimethylolmethyl ketone 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:

formaldehyd (50-00-0,30525-89-4,61233-19-0) + cobalt benzoylacetonate → 4-hydroxy-3,3-bis-(hydroxymethyl)-2-butanoate (4852-67-9) + benzoic acid (65-85-0,8013-63-6)

Guidance literature:

In water; at 60 ℃; for 20h;

DOI:10.1246/bcsj.62.1679

Reference yield:

formaldehyd (50-00-0,30525-89-4,61233-19-0) + Co(1-benzoylacetonate)2 → 4-hydroxy-3,3-bis-(hydroxymethyl)-2-butanoate (4852-67-9) + benzoic acid (65-85-0,8013-63-6)

Guidance literature:

In water; under N2; HCHO dissolved by heating to reflux for 6 h; addn. of Co-compound; stirred at 60°C for 20 h; cation exchange; H2O and excess HCHO removed; column chromy. (silica gel, acetone/chloroform); GC; IR; NMR;

DOI:10.1246/bcsj.62.1679

upstream raw materials:

formaldehyd

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