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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.
Pure anhydrous caffeine is a bitter-tasting white odorless powder with a melting point of 235â238 Â°C. Caffeine is moderately soluble in water at room temperature (2 g/100 mL), but very soluble in boiling water (66 g/100 mL). It is also moderately soluble in ethanol (1.5 g/100 mL).