Theobromine

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Properties Simple | Detailed

Formula C7H8N4O2
IUPAC Name 3,7-dimethylpurine-2,6-dione
Molecular Mass 180.164 g·mol−1
Heat of Formation -193.1 ± 16.7 kJ·mol−1
Dipole Moment 4.36 ± 1.08 D
Volume 197.94 Å 3
Surface Area 192.85 Å 2
HOMO Energy -9.11 ± 0.55 eV
LUMO Energy 2.41 ± eV
Point Group Symmetry Cs
Synonyms
  • 1h-purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-
  • 1h-purine-2,6-dione,3,7-dihydro-3,7- dimethyl- (9ci)
  • 2,6-dihydroxy-3,7-dimethyl-purine
  • 2,6-dihydroxy-3,7-dimethylpurine
  • 3,7-dihydro-3,7-dimethyl-1h-purine-2,6-dione
  • 3,7-dimethyl-3,7-dihydro-1h-purine-2,6-dione
  • 3,7-dimethylxanthine
  • 37t
  • bpbio1_001043
  • diurobromine
  • ls-1828
  • pdsp1_001017
  • pdsp2_001001
  • santheose
  • sc 15090
  • sdccgmls-0002875.p003
  • teobromin
  • theobromin
  • theobromine (natural)
  • theobromine [ban]
  • theosalvose
  • theostene
  • thesal
  • thesodate
  • xanthine, 3,7-dimethyl-
CAS Number(s)
  • 83-67-0
InChIKey YAPQBXQYLJRXSA-UHFFFAOYSA-N
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