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Caffeine Chemical Formula

Last Updated : 19 Dec, 2023
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Caffeine is a purine alkaloid and a trimethyl xanthine that acts as a stimulant for the Central Nervous System (CNS). Its chemical formula is C8H10N4O2 and is also termed methyl theobromine, 1,3,7-Trimethylxanthine, 7-methyltheophylline, guaranine, or theine.

Caffeine is an odorless white crystalline purine and has a bitter taste. Caffeine is a methylxanthine alkaloid that occurs naturally in the seeds, leaves, and fruit of several plants and trees native to Africa, East Asia, and South America. It can be synthesized by the reaction between dimethylurea and malonic acid. Caffeine is derived naturally from purine xanthine, which is present in more than sixty plants, including coffee, tea, and cocoa. It is the most often-used psychoactive substance worldwide. There are both positive and negative health impacts of caffeine. After repeated daily use, caffeine can cause a moderate form of drug dependence. So, when an individual stops using it after repeated use, it results in symptoms like sleepiness, headaches, and irritability.

In this article, we will learn about, Caffeine, Chemical Composition of Caffeine, Structure of Caffeine, Sources of Caffeine, Synthesis of Caffeine, etc, and others in detail.

What is Caffeine?

Caffeine is an Alkaloid and it acts as a chemical stimulant. Its IUPAC name is 1,3,7 – trimethylxanthine. Caffeine is naturally found in various compounds, the most common compound in which the caffeine is found is, Coffee Beans. It is soluble in warm water or hot water but partially soluble in water(at room temperature). It mealting point is 235-238°C and it is generally odorless and its in powered form.

Chemical Composition of Caffeine

Chemical Composition of Caffiene is C8H10N4O2. And its chemical composition is, it has 8 carbon atoms, 10 Hydrogen atoms, 4 Nitogen atoms, and 2 Oxygen atoms.

Caffeine Chemical Name

The chemical name of the caffeine is 1,3,7-Trimethylpurine-2,6-Dione.

Structure of Caffeine

The chemical formula of caffeine is C8H10N4O2, i.e., it is composed of eight carbon atoms, ten hydrogen atoms, four nitrogen atoms, and two oxygen atoms. The structure of caffeine is similar to that of the purine ring. Caffeine is a trimethylxanthine that is composed of two fused pyrimidinedione and imidazole rings and has three methyl groups located at positions 1, 3, and 7. Pyrimidinedione rings and imidazole rings are heterocyclic rings, where a pyrimidinedione ring is a 6-member ring with two nitrogen atoms, and an imidazole ring is a 5-member ring with two nitrogen atoms.

Structure of Caffeine

Sources of Caffeine

Various source of the that are found naturally are, sone leaves, fruits, and beans. And the primary source of the caffeine is coffee beans. It is also found in coca seeds, tea leaves, and kola nuts.

Synthesis of Caffeine

Caffeine is prepared by following the points added below,

  • Caffeine is a methylxanthine alkaloid that occurs naturally in the seeds, leaves, and fruit of several plants and trees native to Africa, East Asia, and South America. 
  • It can be synthesized by the reaction between dimethylurea and malonic acid.
  • It can also be produced when theobromine is treated with methyl iodide and sodium methoxide.
  • When uric acid is treated with methyl iodide in an alkaline solution, it produces 1,3,7-trimethyluric acid. On heating this further with phosphoryl chloride (POCl3), it produces chlorocaffeine, which forms caffeine on further reduction with hydrogen iodide. 

Preparation of Caffeine

  • Caffeine is produced as a by-product in the manufacture of decaffeinated coffee by decaffeination. In the process of decaffeination, caffeine and decaffeinated coffee are produced by extracting caffeine from its natural sources, like coffee.

Properties of Caffeine

Various Properties of the Caffeine are,

Chemical Formula  C8H10N4O
IUPAC Name 1,3,7-trimethylpurine-2,6-dione 
Molar mass 194.194 g/mol
Appearance White crystals
Odor Odorless
Taste Bitter
Density 1.23 g/cm3
Melting point 235 to 238 °C (anhydrous)
Boiling Point 178 °C 
Solubility Slightly soluble in water and organic solvent, and moderately soluble in ether

Uses of Caffeine

Various uses of the caffeine are,

  • Caffeine is a stimulant for the central nervous and respiratory systems. 
  • Caffeine can be used to treat and prevent premature infant breathing disorders.
  • Caffeine enhances athletic performance in both aerobic and anaerobic situations. 
  • Caffeine is considered a morning fuel and can delay or stop sleep and enhance task performance during sleep deprivation. 
  • Caffeine is used in energy drinks, soft drinks, and other beverages.

Side Effects of Caffeine

Various side effects of the caffeine are,

  • Overdosage of caffeine may result in caffeine intoxication, which is a state of overstimulation of the central nervous system. It is a clinically significant, temporary condition that develops during or shortly after consuming caffeine.
  • A high intake of caffeine in energy drinks was associated with short-term cardiovascular adverse effects.
  • Ingestion of more than 400mg of caffeine per day may lead to sleeplessness, anxiety, restlessness, stomach discomfort, nausea, an elevated pulse, respiratory symptoms, headaches, stress, agitation, hyperventilation, hallucinations, diuresis, and bleeding disorders.

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FAQs on Caffeine

1. How is Caffeine prepared from Uric Acid?

When Uric Acid is treated with methyl iodide in an alkaline solution, it produces 1,3,7-trimethyluric acid. On heating this further with phosphoryl chloride (POCl3), it produces chlorocaffeine, which forms caffeine on further reduction with hydrogen iodide.

2. What is the Chemical Formula Structure of Caffeine?

Caffeine has a chemical formula of C8H10N4O2, i.e., it is composed of eight carbon atoms, ten hydrogen atoms, four nitrogen atoms, and two oxygen atoms. The structure of caffeine is similar to that of the purine ring. 

3. What is the Chemical Formula of Caffeine?

Chemical formula of caffeine is C8H10N4O2.

4. What are Uses of Caffeine?

  • Caffeine is a stimulant for the central nervous and respiratory systems.
  • Caffeine is used in energy drinks, soft drinks, and other beverages.

5. What are Properties of Caffeine?

Various properties of the Caffeine are,

  • It appears as an odorless, white crystalline purine and has a bitter taste.
  • Its melting point is 235-238 °C and its boiling point is 178 °C.
  • Its molecular weight and density are 194.194 g/mol and 1.23 g/cm3, respectively.
  • It is moderately soluble in water at room temperature but is freely soluble in boiling water.

6. What are Side Effects of Caffeine?

Overdosage of caffeine may result in caffeine intoxication, which is a state of overstimulation of the central nervous system.

7. What is a Synonym for C8H10N4O2?

The Synonym for C8H10N4O2 is caffeine and its IUPAC name is, 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione.

8. What is Caffeine Scientific Name?

The scientific name or IUPAC name of caffeine is 1,3,7-Trimethylprine-2,6-dione.

9. What Chemical make Caffeine?

Caffeine has a structure similar to the purine. It has Eight Carbon, Ten Hydrogen, Four Nitrogen and Two Oxygen atoms.

10. Is Caffeine good for the Body?

Caffeine is a chemical compound that has both positive and negative effects on the body. In low dose caffeine help us to elevate the mood and make us alert but in high doses it can cause headache and dizziness.



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