Caffeine

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Properties Simple | Detailed

Formula C8H14N4O2
IUPAC Name 1,3,7-trimethyl-8h-purine-4,5,8,9-tetraide-2,6-dione
Molecular Mass 198.222 g·mol−1
Heat of Formation -194.8 ± 16.7 kJ·mol−1
Dipole Moment 3.66 ± 1.08 D
Volume 217.08 Å 3
Surface Area 208.73 Å 2
HOMO Energy -8.97 ± 0.55 eV
LUMO Energy 2.54 ± eV
Point Group Symmetry C1
Synonyms
  • 1,3,7-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine
  • 1,3,7-trimethyl-2,6-dioxopurine
  • 1,3,7-trimethyl-3,7-dihydro-1h-purine-2,6-dione
  • 1,3,7-trimethylpurine-2,6-dione
  • 1,3,7-trimethylxanthine
  • 1-methyltheobromine
  • 1h-purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-
  • 3,7-dihydro-1,3,7-trimethyl-1h-purin-2,6-dion
  • 3,7-dihydro-1,3,7-trimethyl-1h-purin-2,6-dion (coffein)
  • 3,7-dihydro-1,3,7-trimethyl-1h-purine
  • 3,7-dihydro-1,3,7-trimethyl-1h-purine (9ci)
  • 3,7-dihydro-1,3,7-trimethyl-1h-purine-2,6-dione
  • 7-methyltheophylline
  • acon1_000085
  • alert-pep
  • anhydrous caffeine
  • anhydrous caffeine (jp15)
  • bayer select headache pain
  • bio1_000473
  • bio1_000962
  • bio1_001451
  • cafamil
  • cafecon
  • cafeina
  • cafeine
  • caffedrine
  • caffein
  • caffeine (natural)
  • caffeine (usp)
  • caffeine [ban:jan]
  • caffeine solution
  • caffeine, anhydrous
  • caffeine, synthetic
  • caffenium
  • caffine
  • cafipel
  • cff
  • coffein
  • coffeine
  • coffeinum
  • d00528
  • dexitac
  • dhcplus
  • durvitan
  • eldiatric c
  • guaranine
  • koffein
  • ls-237
  • mateina
  • megxp0_001350
  • methyltheobromide
  • methyltheobromine
  • methylxanthine theophylline
  • mettler toledo calibration substance me 18872, caffeine
  • miudol
  • molmap_000054
  • nix nap
  • no-doz
  • nodaca
  • organex
  • pdsp1_001016
  • pdsp1_001235
  • pdsp2_001000
  • pdsp2_001219
  • phensal
  • quick-pep
  • refresh'n
  • sdccgmls-0064595.p001
  • sdccgmls-0064595.p002
  • sk 65 compound
  • teina
  • thein
  • theine
  • theobromine me
  • theobromine, 1-methyl-
  • theophylline me
  • theophylline, 7-methyl
  • tirend
  • tnp00310
  • tri-aqua
  • vivarin
  • xanthine, 1,3,7-trimethyl
CAS Number(s)
  • 71701-02-5
  • 95789-13-2
  • 58-08-2
InChIKey RYYVLZVUVIJVGH-UHFFFAOYSA-N
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