Caffeine benzoate
Molecular Formula:
C
15
H
16
N
4
O
4
InChI:
InChI=1/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)/f/h;8H
InChIKey:
InChIKey=VXXKVQICUHMECR-JBXJCYQCCN
SMILES:
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC=C(C=C1)C(=O)O
Names:
benzoic acid; 1,3,7-trimethylpurine-2,6-dione
Caffeine benzoate
EINECS 227-257-3
5743-17-9
8000-95-1
Registries:
PubChem CID 64120
PubChem ID 206164