Return to Results Caffeine
CAS Registry Number®
58-08-2
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CAS Name
CaffeineMolecular Formula
C8H10N4O2Molecular Mass
194.19Cite this Page
Caffeine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=58-08-2 (retrieved ) (CAS RN: 58-08-2). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Compound Properties
Melting Point (1)
238 °CDensity (2)
1.23 g/cm³ @ Temp: 18 °C
Source(s)
- (1) International Chemical Safety Cards data were obtained from the National Institute for Occupational Safety and Health (US)
- (2) Hazardous Substances Data Bank data were obtained from the National Library of Medicine (US)
Other Names and Identifiers
InChI
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKey
InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
SMILES
O=C1C2=C(N(C)C(=O)N1C)N=CN2C
Canonical SMILES
O=C1C2=C(N=CN2C)N(C(=O)N1C)C
Other Names for this Substance
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-
- Caffeine
- 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
- Guaranine
- Methyltheobromine
Deleted or Replaced CAS Registry Numbers
95789-13-2, 71701-02-5
