Denatonium benzoate
CAS Registry Number®
3734-33-6
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CAS Name
Denatonium benzoateMolecular Formula
C21H29N2O.C7H5O2Cite this Page
Denatonium benzoate. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=3734-33-6 (retrieved ) (CAS RN: 3734-33-6). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Compound Properties
Melting Point (1)
168 °C
Source(s)
- (1) PhysProp data were obtained from Syracuse Research Corporation of Syracuse, New York (US)
Other Names and Identifiers
InChI
InChI=1S/C21H28N2O.C7H6O2/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)
InChIKey
InChIKey=VWTINHYPRWEBQY-UHFFFAOYSA-N
SMILES
[N+](CC1=CC=CC=C1)(CC(NC2=C(C)C=CC=C2C)=O)(CC)CC.C([O-])(=O)C1=CC=CC=C1
Canonical SMILES
O=C([O-])C=1C=CC=CC1.O=C(NC=1C(=CC=CC1C)C)C[N+](CC=2C=CC=CC2)(CC)CC
Other Names for this Substance
- Benzenemethanaminium, N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate (1:1)
- Ammonium, benzyldiethyl[(2,6-xylylcarbamoyl)methyl]-, benzoate
- Benzyldiethyl[(2,6-xylylcarbamoyl)methyl]ammonium benzoate
- Benzenemethanaminium, N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate
- THS 839
