Caffeine benzoate
CAS Registry Number®
5743-17-9
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CAS Name
Caffeine benzoateMolecular Formula
C8H10N4O2.C7H6O2Cite 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 ) (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
