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Molecule
Denatonium
CAS: 3734-33-6 · C28H34N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3734-33-6
- Molecular Formula
- C28H34N2O3
- Molecular Mass
- 446.59 g/mol
Identifiers
CAS Registry Number
3734-33-6
SMILES
CC[N+](CC)(CC([O-])=Nc1c(C)cccc1C)Cc1ccccc1.O=C(O)c1ccccc1
InChI Key
VWTINHYPRWEBQY-UHFFFAOYSA-N
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)
Names and Synonyms
- Denatonium Common Name
- Benzenemethanaminium, N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate (1:1) Synonym
- Ammonium, benzyldiethyl[(2,6-xylylcarbamoyl)methyl]-, benzoate Synonym
- Benzyldiethyl[(2,6-xylylcarbamoyl)methyl]ammonium benzoate Synonym
- Benzenemethanaminium, N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate Synonym
- THS 839 Synonym
- Bitrex Synonym
- Denatonium benzoate Synonym
- Win 16568 Synonym
- Lignocaine benzyl benzoate Synonym
- Anispray Synonym
- Gori Synonym
- ECX 95BY Synonym
- NSC 157658 Synonym
- N-[2-[(2,6-Dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl(phenylmethyl)ammonium benzoate Synonym
- Aversion Synonym
- Bitterant Bitrex PG Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.59 g/mol | CAS Common Chemistry |
| 446.5910000000001 g/mol | RDKit | |
| 446.591 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 |
| 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 |
| 70.89 Ų | chempirical lib | |
| LogP | 5.135340000000005 | RDKit |
| 5.1353 | RDKit | |
| 5.28 | chempirical lib | |
| Molar Refractivity | 132.7677 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 446.2569429479999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 446.59 g/mol. Edit any field — others recompute live.
