Caffeine

Caffeine is an organic compound with the molecular formula C8H10N4O2.

Formula
C8H10N4O2
Molar mass
194.19 g/mol
Also known as
1,3,7-trimethylpurine-2,6-dione, Guaranine, 1,3,7-Trimethylxanthine, Methyltheobromine, Theine, Thein, Cafeina

Overview

Caffeine is an organic compound with the molecular formula C8H10N4O2.

Identifiers

Formula
C8H10N4O2
Molar mass
194.19 g/mol
Also known as
1,3,7-trimethylpurine-2,6-dione, Guaranine, 1,3,7-Trimethylxanthine, Methyltheobromine, Theine, Thein, Cafeina
Chemical identifiers
SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
PubChem CID
2519

Properties

Melting Point
236.2 °C
Sublimation
178 °C (sublimes)
Density
1.23 g/cm³
Water solubility
In water, 2.16X10+4 mg/L at 25 °C

References

  1. PubChem Compound Summary: Caffeine (CID 2519)National Center for Biotechnology Information · PubChem

    Identity, molecular formula, molecular weight and aliases retrieved via PUG REST on 2026-09-08.

  2. Hazardous Substances Data Bank (HSDB): Caffeine — melting pointHazardous Substances Data Bank (HSDB)

    Retrieved through PubChem PUG View on 2026-09-08. https://pubchem.ncbi.nlm.nih.gov/compound/2519#section=Melting-Point. Source value, complete property clause or compact miscibility statement retained; absent pressure, temperature or phase conditions are not inferred. Original reference: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 94th Edition. CRC Press LLC, Boca Raton: FL 2013-2014, p. 3-90

  3. Hazardous Substances Data Bank (HSDB): Caffeine — boiling pointHazardous Substances Data Bank (HSDB)

    Retrieved through PubChem PUG View on 2026-09-08. https://pubchem.ncbi.nlm.nih.gov/compound/2519#section=Boiling-Point. Source value, complete property clause or compact miscibility statement retained; absent pressure, temperature or phase conditions are not inferred. Original reference: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 289

  4. ILO-WHO International Chemical Safety Cards (ICSCs): Caffeine — densityILO-WHO International Chemical Safety Cards (ICSCs)

    Retrieved through PubChem PUG View on 2026-09-08. https://pubchem.ncbi.nlm.nih.gov/compound/2519#section=Density. Source value, complete property clause or compact miscibility statement retained; absent pressure, temperature or phase conditions are not inferred.

  5. Hazardous Substances Data Bank (HSDB): Caffeine — solubilityHazardous Substances Data Bank (HSDB)

    Retrieved through PubChem PUG View on 2026-09-08. https://pubchem.ncbi.nlm.nih.gov/compound/2519#section=Solubility. Source value, complete property clause or compact miscibility statement retained; absent pressure, temperature or phase conditions are not inferred. Original reference: Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 506