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Benzyldiethyl (2,6-xylyl-carbamoyl-methyl)-ammonium benzoate

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Benzyldiethyl (2,6-xylyl-carbamoyl-methyl)-ammonium benzoate
SpectraBase Compound ID FQdRMtJIe18
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 VWTINHYPRWEBQY-UHFFFAOYSA-N
Mol Weight 446.59 g/mol
Molecular Formula C28H34N2O3
Exact Mass 446.256943 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID BDzjg2jct8X
Name Denatonium benzoate
Source of Sample Sigma-Aldrich Co. LLC.
Catalog Number 348538
CAS Registry Number 3734-33-6
Copyright Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Formula C28H34N2O3
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 VWTINHYPRWEBQY-UHFFFAOYSA-N
Observed nucleus 1H
Purity 98%
Solvent DMSO-d6
Source of Spectrum Sigma-Aldrich Co. LLC.
Synonyms N,N-Diethyl-N-[(2,6-dimethylphenyl-carbamoyl)-methyl]-benzyl-ammonium benzoate Benzyldiethyl (2,6-xylyl-carbamoyl-methyl)-ammonium benzoate THS 839
Wiley ID SIAL_1HNMR_007245