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Reference substances

Reference substances

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General information

Inventory

EC number:
223-095-2
EC name:
Denatonium benzoate
CAS number:
3734-33-6

No inventory information available

Reference substance information

IUPAC name:
N-benzyl-2-[(2,6-dimethylphenyl)amino]-N,N-diethyl-2-oxoethanaminium benzoate hydrate
Synonyms
Names:
Identifier:
common name
Denatonium benzoate

CAS information

CAS number:
3734-33-6

Molecular and structural information

Molecular formula:
C21H29N2O.C7H5O2
Molecular weight:
464.596
SMILES notation:
O.CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc2ccccc2.[O-]C(=O)c3ccccc3
InChl:
1/C21H28N2O.C7H6O2.H2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6;/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9);1H2
Structural formula:
Chemical structure