2-Oxocyclohexane-1,1,3,3-tetrapropionic acid

Base Information

• Chemical Name: 2-Oxocyclohexane-1,1,3,3-tetrapropionic acid
• CAS No.: 5107-67-5
• Molecular Formula: C18H26 O9
• Molecular Weight: 386.399
• Hs Code.: 2918300090
• European Community (EC) Number: 225-833-9
• NSC Number: 67446,10754
• DSSTox Substance ID: DTXSID90199073
• Nikkaji Number: J203.302J
• Wikidata: Q83071964
• Mol file: 5107-67-5.mol

Synonyms:5107-67-5;2-OXO-1,1,3,3-CYCLOHEXANETETRAPROPIONIC ACID;2-Oxocyclohexane-1,1,3,3-tetrapropionic acid;3-[1,3,3-tris(2-carboxyethyl)-2-oxocyclohexyl]propanoic acid;MLS002638163;C18H26O9;EINECS 225-833-9;2,6,6-Tetrakis(2-carboxyethyl)cyclohexanone;1,3,3-Cyclohexanetetrapropanoic acid, 2-oxo-;1,3,3-Cyclohexanetetrapropionic acid, 2-oxo-;1,1,3,3-Cyclohexanetetrapropanoic acid, 2-oxo-;NSC67446;SCHEMBL35126;DTXSID90199073;HMS3080I15;NSC10754;NSC 10754;NSC 67446;NSC-10754;NSC-67446;AKOS016031711;SMR001547652;FT-0635542;2,2,6,6-Tetrakis(2-carboxyethyl)cyclohexanone;2-Oxo-1,1,3,3-cyclohexanetetrapropanoic acid;1,1,3,3-Cyclohexanetetrapropionic acid, 2-oxo-;3,3',3'',3'''-(2-oxocyclohexane-1,1,3,3-tetrayl)tetrapropanoic acid

Chemical Property of 2-Oxocyclohexane-1,1,3,3-tetrapropionic acid

Chemical Property:

• Vapor Pressure: 4.71E-22mmHg at 25°C
• Boiling Point: 709.9°Cat760mmHg
• PKA: 4.76[at 20 ℃]
• Flash Point: 397.1°C
• PSA: 166.27000
• Density: 1.311g/cm³
• LogP: 2.17140
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 386.15768240
• Heavy Atom Count: 27
• Complexity: 522

Purity/Quality:

99.9% ^*data from raw suppliers

2-OXO-1,1,3,3-CYCLOHEXANETETRAPROPIONIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CC(C(=O)C(C1)(CCC(=O)O)CCC(=O)O)(CCC(=O)O)CCC(=O)O

Technology Process of 2-Oxocyclohexane-1,1,3,3-tetrapropionic acid

There total 3 articles about 2-Oxocyclohexane-1,1,3,3-tetrapropionic acid 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:

2,2,6,6-tetrakis(2-cyanoethyl)cyclohexanone (5883-05-6) → 3,3',3'',3'''-(2-oxo-cyclohexane-1,1,3,3-tetrayl)-tetra-propionic acid (5107-67-5)

Guidance literature:

With potassium hydroxide;

Reference yield:

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → 3,3',3'',3'''-(2-oxo-cyclohexane-1,1,3,3-tetrayl)-tetra-propionic acid (5107-67-5)

Guidance literature:

Multi-step reaction with 2 steps

1: tert-butyl alcohol; aqueous KOH-solution

2: aqueous KOH-solution

With potassium hydroxide; tert-butyl alcohol;

Reference yield:

→ 3,3',3'',3'''-(2-oxo-cyclohexane-1,1,3,3-tetrayl)-tetra-propionic acid (5107-67-5)

Guidance literature:

2,2,6,6-Tetrakis-(2-cyan-aethyl)-cyclohexanon-(1), wss. KOH, Butanol-(1), Sieden, 6 h, Hydrolyse;

upstream raw materials:

2,2,6,6-tetrakis(2-cyanoethyl)cyclohexanone

cyclohexanone

Downstream raw materials:

3,3',3'',3'''-(2-oxo-cyclohexane-1,1,3,3-tetrayl)-tetra-propionic acid tetraethyl ester

dispiro[5.1.5.3]hexadecane-3,7,11-trione