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Caffeine is a naturally occurring chemical stimulant called trimethylxanthine. Its chemical formula is C8H10N4O2 (see Erowid: Caffeine Chemistry for an image of the molecular structure). It is a drug, and actually shares a number of traits with more notorious drugs such as amphetamines, cocaine and heroin.affeine is a naturally occurring chemical stimulant called trimethylxanthine. Its chemical formula is C8H10N4O2 (see Erowid: Caffeine Chemistry for an image of the molecular structure). It is a drug, and actually shares a number of traits with more notorious drugs such as amphetamines, cocaine and heroin.
Structural formula for Trimethylxantine. Caffeine is also known as 1,3,7-Trimethylxantine, its chemical formula is C8H10N4O2. Caffeine has 49.48% composition Carbon, 5.19% composition Hydrogen, 16.48% composition Oxygen, and 28.85% composition Nitrogen. Caffeine's molar mass is about 194.19 g/mol. Caffeine is found in common food and beverages that we consume every day, such as coffee and tea.