Denatonium benzoate

CAS Registry Number®

3734-33-6

CAS Name

Denatonium benzoate

Molecular Formula

C21H29N2O.C7H5O2

Cite this Page

Denatonium benzoate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=3734-33-6 (retrieved 2024-11-25) (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

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