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Caffeine

CAS Registry Number®

58-08-2

CAS Name

Caffeine

Molecular Formula

C8H10N4O2

Molecular Mass

194.19

Cite this Page

Caffeine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=58-08-2 (retrieved 2024-12-04) (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 °C

  • Density (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

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Deleted or Replaced CAS Registry Numbers

95789-13-2, 71701-02-5

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