2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione

Base Information

• Chemical Name: 2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione
• CAS No.: 54135-60-3
• Molecular Formula: C13H16O4
• Molecular Weight: 236.268
• Hs Code.: 2914299000
• European Community (EC) Number: 258-989-1
• UNII: NP899EA5D8
• DSSTox Substance ID: DTXSID50202476
• Nikkaji Number: J279.587F
• Wikidata: Q27187525
• Mol file: 54135-60-3.mol

Synonyms:2,2'-methylenebis(1,3-cyclohexanedione);M50054

Chemical Property of 2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione

Chemical Property:

• Boiling Point: 461.2 °C at 760 mmHg
• Flash Point: 199 °C
• PSA: 68.28000
• Density: 1.227 g/cm³
• LogP: 1.25310
• Storage Temp.: +2C to +8C
• Sensitive.: Light Sensitive
• Solubility.: Soluble in DMSO or ethanol
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 236.10485899
• Heavy Atom Count: 17
• Complexity: 315

Purity/Quality:

99% ^*data from raw suppliers

Apoptosis Inhibitor ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(=O)C(C(=O)C1)CC2C(=O)CCCC2=O
• Uses: A cell-permeable inhibitor of apoptosis induction. Inhibits caspase-3 activation but does not directly inhibit caspase-3 even at 1 mg/ml.

Technology Process of 2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione

There total 4 articles about 2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione 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: 96.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 1,3-cylohexanedione (504-02-9) → 2,2'-methylenebis(cyclohexane-1,3-dione) (54135-60-3)

Guidance literature:

In methanol; water; at 40 - 45 ℃; for 0.166667h;

Reference yield: 68.0%

→ 2,2'-methylenebis(cyclohexane-1,3-dione) (54135-60-3)

Guidance literature:

Reference yield:

N-(Hydroxymethyl)succinimide (5146-68-9) + 1,3-cylohexanedione (504-02-9) → 2,2'-methylenebis(cyclohexane-1,3-dione) (54135-60-3) + bis(succinimidomethyl) ether (51532-41-3)

Guidance literature:

With sulfuric acid;

upstream raw materials:

N-(Hydroxymethyl)succinimide

1,3-cylohexanedione

formaldehyd

1,8-dioxo-1,2,3,4,5,6,7,8-octahydroxanthene

Downstream raw materials:

brassylic acid

3,4,6,7,9,10-hexahydro-1,8(2H,5H)acridinedione

N-phenyl-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione