72479-14-2

Basic information

• Product Name: 3-tert-butyl-1-methyl-1-nitrosourea
• Synonyms: Urea, N'-(1,1-dimethylethyl)-N-methyl-N-nitroso-
• CAS NO: 72479-14-2
• Molecular Formula: C₆H₁₃N₃O₂
• Molecular Weight: 159.1863
• Mol File: 72479-14-2.mol
• Article Data: 1

Chemical Properties

• Density: 1.09g/cm³
• Refractive Index: 1.484
• CAS DataBase Reference: 3-tert-butyl-1-methyl-1-nitrosourea(CAS DataBase Reference)
• NIST Chemistry Reference: 3-tert-butyl-1-methyl-1-nitrosourea(72479-14-2)
• EPA Substance Registry System: 3-tert-butyl-1-methyl-1-nitrosourea(72479-14-2)

Safety Data

• Hazardous Substances Data: 72479-14-2(Hazardous Substances Data)

Upstream product

• 25347-94-8 N-tert-Butyl-N'-methylharnstoff 

Relevant articles and documents

Conformational Preferences in Alkylnitrosoureas

The spectroscopic properties of several N-alkyl-N-nitrosoureas, N,N'-dialkyl-N-nitrosoureas, and N,N',N'-trialkyl-N-nitrosoureas have been studied in carbon disulfide and chloroform solutions.The NH stretching frequencies in the IR spectra have been observed in both concentrated and dilute solution and in the presence of added dioxane.The results indicate that there is a strong intramolecular hydrogen bond in the mono- and dialkylnitrosoureas.The chemical shifts and line widths of the NMR spectra have also been studied in these solvents.The large chemical shift differences, about 1.3 ppm, for the NH protons in the monoalkylnitrosoureas and other spectroscopic features in the monoalkyl- and dialkylnitrosoureas also indicate that an intramolecular hydrogen bond contributes to a strong conformational preference.The temperature dependence of the NMR spectra of several N,N',N'-trialkyl-N-nitrosoureas establishes that the energy barrier for rotation about the carbon dialkylamide bond is about 13 kcal mol-1.Dipolar resonance interactions are primarily responsible for this barrier.This interaction is augmented by a strong, 8-10 kcal mol-1, hydrogen bond in the mono- and dialkylnitrosoureas.