39832-36-5

Basic information

• Product Name: 3,7-Dihydro-3,7-dimethyl-1-ethyl-1H-purine-2,6-dione
• Synonyms: 1-Ethyltheobromine;3,7-Dihydro-3,7-dimethyl-1-ethyl-1H-purine-2,6-dione
• CAS NO: 39832-36-5
• Molecular Formula: C₉H₁₂N₄O₂
• Molecular Weight: 208.2172
• Mol File: 39832-36-5.mol
• Article Data: 1

Chemical Properties

• Melting Point: 156°C
• Boiling Point: 347.41°C (rough estimate)
• Flash Point: 208.4°C
• Appearance: /
• Density: 1.2480 (rough estimate)
• Vapor Pressure: 2.71E-07mmHg at 25°C
• Refractive Index: 1.6590 (estimate)
• Water Solubility: 39.77g/L(30 oC)
• CAS DataBase Reference: 3,7-Dihydro-3,7-dimethyl-1-ethyl-1H-purine-2,6-dione(CAS DataBase Reference)
• NIST Chemistry Reference: 3,7-Dihydro-3,7-dimethyl-1-ethyl-1H-purine-2,6-dione(39832-36-5)
• EPA Substance Registry System: 3,7-Dihydro-3,7-dimethyl-1-ethyl-1H-purine-2,6-dione(39832-36-5)

Safety Data

• Hazardous Substances Data: 39832-36-5(Hazardous Substances Data)

Usage

InChI:InChI=1/C9H12N4O2/c1-4-13-8(14)6-7(10-5-11(6)2)12(3)9(13)15/h5H,4H2,1-3H3

Downstream Products

• 74-89-5 methylamine 
• 7664-41-7 ammonia 
• 15719-64-9 methylammonium carbonate 
• 223444-10-8 1-Ethyl-3,7-dimethyluric acid 

Relevant articles and documents

Alkyl migrations in the thermal transformation of 2,6-dialkoxy-7,9-dimethylpurinium iodides leading to 1,3,7-trialkylxanthines

2,6-Dialkoxy-7,9-dimethylpurinium iodides 1 undergo thermal transformation to 1,3,7-trialkylxanthines 2 as a result of C6O → Nx, C2O → NX, N9 → Nx, and N7 → Nx (when x = 1, 3 or 7) alkyl group migration. Intra-or intermolecular character of rearrangement was studied using deuterium-labelled derivatives of 1, and by cross-over experiment with salts 1a* and 1c. The 1H NMR spectra of 1,3,7-trialkylxanthines 2 (R = Me, Et) are presented.