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Denatonium
CAS: 3734-33-6 | C28H34N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3734-33-6
Molecular Formula:
C28H34N2O3
Molecular Mass:
446.59 g/mol
Names and Synonyms:
Denatonium
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
Bitrex
Denatonium benzoate
Win 16568
Lignocaine benzyl benzoate
Anispray
Gori
ECX 95BY
NSC 157658
N-[2-[(2,6-Dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl(phenylmethyl)ammonium benzoate
Aversion
Bitterant Bitrex PG
Identifiers:
SMILES:
CC[N+](CC)(CC([O-])=Nc1c(C)cccc1C)Cc1ccccc1.O=C(O)c1ccccc1
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)
Key Properties
Melting Point
168 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.59 g/mol | CAS Common Chemistry |
| 446.5910000000001 g/mol | RDKit | |
| 446.2569429479999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Denatonium | CAS Common Chemistry |
| Canonical SMILES | O=C([O-])C=1C=CC=CC1.O=C(NC=1C(=CC=CC1C)C)C[N+](CC=2C=CC=CC2)(CC)CC | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=VWTINHYPRWEBQY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168 °C | CAS Common Chemistry |
| Name | Denatonium benzoate | CAS Common Chemistry |
| Denatonium | CAS Common Chemistry | |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 72.72 Ų | RDKit |
| LogP | 5.135340000000005 | RDKit |
| Molar Refractivity | 132.7677 | RDKit |
