Caffeine benzoate

CAS Registry Number®

5743-17-9

CAS Name

Caffeine benzoate

Molecular Formula

C8H10N4O2.C7H6O2

Cite this Page

Caffeine benzoate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=5743-17-9 (retrieved 2024-11-22) (CAS RN: 5743-17-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C8H10N4O2.C7H6O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-7(9)6-4-2-1-3-5-6/h4H,1-3H3;1-5H,(H,8,9)

InChIKey

InChIKey=VXXKVQICUHMECR-UHFFFAOYSA-N

SMILES

C(O)(=O)C1=CC=CC=C1.O=C1C2=C(N(C)C(=O)N1C)N=CN2C

Canonical SMILES

O=C(O)C=1C=CC=CC1.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-, benzoate (1:1)
  • Caffeine, monobenzoate
  • Caffeine benzoate
  • Benzoic acid, compd. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione (1:1)
  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, monobenzoate

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