qNMR Reference Compounds

Reference Compounds Reported to be Used for qHNMR Validation

List with comments and potential caveats

• 1,3,5-benzene tricarboxylic acid
  • aromatic singlet, acidity
• 1,3,5-trimethoxybenzene
  • aromatic and OMe singlets
• 1,3,5-trioxane
• singlet in –OR shift range; complexation?
• 1,4-bis(TMS)-benzene
• used in automation qHNMR, >99.9% purity by vacuum sublimation; moisture?
• 1,4-dinitrobenzene
• aromatic singlet, acidity/complexation?
• 1,4-dioxane
  • volatility, singlet in –OR shift range; complexation?
• anthracene
  • interaction (p stacking)?
• benzyl benzoate
  • ester hydrolysis?
• biphenyl
  • interaction (p stacking)?
• dimethyl isophthalate
  • complex aromatic spin pattern and OMe
• dimethylformamide
  • Two N-methyl and one aldehyde singlet, high temperature dependant (N-Me); reactivity?
• dimethylsulphone
  • 99.95% pure by DSC; moisture? reactivity?
• formic acid
  • acidity
• hexamethylcyclotrisiloxane
  • Me singlets; stability?
• maleic acid
  • olefinic singlet; acidity?
• methenamine
  • stability?
• phloroglucinol
  • known instability (redox)
• sodium acetate
  • aliphatic Me singlet, aqueous only
• tert-butanol
  • aliphatic Me singlet, dehydration?
• tetramethylpyrazine
  • aromatic methyl singlets; asymmetric protonation? interaction (p stacking)?
• TSP-d4
  • aqueous only; known protein interaction
• etacrynic acid
  • Simultaneous validation of quantitative conditions and calibration
• 2,5-dimethylfuran
  • Simultaneous validation of quantitative conditions and calibration