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Figure 1. The molecular structure of caffeine. Caffeine belongs to the family of heterocyclic compounds known as purines. It has the systematic name 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione; it is also known as 1,3,7-trimethylxanthine, and 1,3,7-trimethyl-2,6-dioxopurine.
Caffeine molecule.EncyclopÃ¦dia Britannica, Inc. Pure caffeine (trimethylxanthine) occurs as a white powder or as silky needles, which melt at 238 Â°C (460 Â°F); it sublimes at 178 Â°C (352 Â°F) at atmospheric pressure. It is very soluble in hot water; upon cooling, the solution deposits crystals of caffeine monohydrate.