Heptane-2,3,6-trione

Base Information

• Chemical Name: Heptane-2,3,6-trione
• CAS No.: 176237-95-9
• Molecular Formula: C₇H₁₀O₃
• Molecular Weight: 142.155
• DSSTox Substance ID: DTXSID60570870
• Nikkaji Number: J863.719I
• Wikidata: Q82458436
• Mol file: 176237-95-9.mol

Synonyms:Heptane-2,3,6-trione;176237-95-9;2,3,6-Heptanetrione (9CI);SCHEMBL10308560;DTXSID60570870

Chemical Property of Heptane-2,3,6-trione

Chemical Property:

• PSA: 51.21000
• LogP: 0.51370
• XLogP3: -0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 142.062994177
• Heavy Atom Count: 10
• Complexity: 170

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Heptane-2,3,6-trione

There total 6 articles about Heptane-2,3,6-trione 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%

6,6-diethoxyheptane-2,5-dione (176237-94-8) → heptane-2,3,6-trione (176237-95-9)

Guidance literature:

With toluene-4-sulfonic acid; In benzene; for 0.166667h; Heating;

DOI:10.1055/s-1996-4190

Reference yield: 95.0%

3-(triphenylphosphoranylidene)heptane-2,6-dione (193155-13-4) → heptane-2,3,6-trione (176237-95-9)

Guidance literature:

With oxygen; Rose Bengal bis(tetrabutylammonium) salt; In dichloromethane; Irradiation;

DOI:10.1016/S0040-4039(97)01043-5

Reference yield: 50.0%

3-acetylheptane-2,6-dione (29214-57-1) → heptane-2,3,6-trione (176237-95-9)

Guidance literature:

With manganese(III) triacetate dihydrate; acetic acid; cobalt(II) chloride; at 25 - 60 ℃; for 4h;

upstream raw materials:

6,6-diethoxyheptane-2,5-dione

3-(triphenylphosphoranylidene)heptane-2,6-dione

6-(1,1-Diethoxy-ethyl)-3-methyl-6-morpholin-4-yl-5,6-dihydro-4H-[1,2]oxazine 2-oxide

6-hydroxy-2,6-dimethyl-2H-pyran-3(6H)-one

Refernces

• 1、 Ju, Yeming,Miao, Di,Yu, Ruiyang,Koo, Sangho. "Tandem catalytic oxidative deacetylation of acetoacetic esters and heteroaromatic cyclizations". . p. 2588 - 2599. Retrieved 2015/04/21.
• 2、 Bestmann, Hans Juergen,Gross, Andreas. "Reaction of vinylketones with stabilized phosphoniumylids". . p. 4765 - 4768. Retrieved 2007/10/03.