5883-05-6

Basic information

• Product Name: 2-oxo-cyclohexane-1,1,3,3-tetrapropionitrile
• Synonyms: 1,1,3,3-Cyclohexanetetrapropionitrile, 2-oxo-; 2-Oxo-1,1,3,3-cyclohexanetetrapropionitrile; 4-10-00-03571 (Beilstein Handbook Reference); BRN 3063826; NSC 405528; NSC 6942; 2-Oxo-cyclohexane-1,1,3,3-tetrapropionitrile; 3,3',3'',3'''-(2-oxocyclohexane-1,1,3,3-tetrayl)tetrapropanenitrile
• CAS NO: 5883-05-6
• Molecular Formula: C₁₈H₂₂N₄O
• Molecular Weight: 310.3935
• EINECS: 227-559-5
• Mol File: 5883-05-6.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 605.5°C at 760 mmHg
• Flash Point: 320°C
• Density: 1.071g/cm³
• Vapor Pressure: 1.3E-14mmHg at 25°C
• Refractive Index: 1.485
• CAS DataBase Reference: 2-oxo-cyclohexane-1,1,3,3-tetrapropionitrile(CAS DataBase Reference)
• NIST Chemistry Reference: 2-oxo-cyclohexane-1,1,3,3-tetrapropionitrile(5883-05-6)
• EPA Substance Registry System: 2-oxo-cyclohexane-1,1,3,3-tetrapropionitrile(5883-05-6)

Safety Data

• Hazardous Substances Data: 5883-05-6(Hazardous Substances Data)

Upstream product

• 108-94-1 cyclohexanone 
• 109-78-4 3-Hydroxypropionitrile 
• 7732-18-5 water 
• 100-85-6 N-benzyl-trimethylammonium hydroxide 
• 107-13-1 acrylonitrile 
• 71-43-2 benzene 
• 75-65-0 tert-butyl alcohol 

Downstream Products

• 5107-67-5 3,3',3'',3'''-(2-oxo-cyclohexane-1,1,3,3-tetrayl)-tetra-propionic acid 
• 212317-85-6 2,2,6,6-tetrakis[2-(5-tetrazolyl)ethyl]cyclohexanone 

Relevant articles and documents

Branched polycyclic tetrazole systems. 1. Synthesis and structure of 2-(5-tetrazolyl)ethyl derivatives of some CH-, OH-, and NH-acids

The cycloaddition of dimethylammonium azide to the nitrile groups of 2-cyanoethyl derivatives of CH-, OH-, and NH-acids leads to open-chain branched structures containing terminal NH-tetrazolyl groups. An x-ray diffraction structural analysis of tris[2-(5-tetrazolyl)ethyl]nitromethane revealed steric access of the equivalent NH-tetrazolyl rings of the branched system. In going from the branched nitrile substrates to the corresponding tetrazoles, the PMR spectra show a breakdown in the resolution of the multiplet components, which had not been observed previously for monocyclic 5-substituted tetrazoles. A dependence was found for the 13C NMR chemical shifts on the pKa values, reflecting the NH-addity of the branched polycyclic tetrazoles in water.