Denatonium

C₂₈H₃₄N₂O₃CAS 3734-33-6446.59 g/mol

Open in Covalent MOL file

Carboxylic acid Imine Quaternary ammonium

Properties

Molecular formula: C₂₈H₃₄N₂O₃
Molar mass: 446.59 g/mol
Exact mass: 446.2569 Da
Melting point: 168 °C
logP: 5.14Crippen estimate
Polar surface area: 72.7 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 8

Hazards

Danger

H302+H332 Harmful if swallowed or if inhaled20.1% of notifiers
H302 Harmful if swallowed95.1% of notifiers
H318 Causes serious eye damage33.1% of notifiers
H332 Harmful if inhaled83.4% of notifiers
H412 Harmful to aquatic life with long lasting effects83.2% of notifiers

Aggregated from 2,353 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P304+P340, P305+P354+P338, P317, P330, P501

Identifiers

CAS number

3734-33-6

SMILES

CC[N+](CC)(CC([O-])=Nc1c(C)cccc1C)Cc1ccccc1.O=C(O)c1ccccc1

InChIKey

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)

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Names and synonyms

16 names · show all

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

Work with Denatonium

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Benzoic acid65-85-0Free acid Sodium benzoate532-32-1Salt Ammonium benzoate1863-63-4Salt Calcium benzoate2090-05-3Salt Potassium benzoate582-25-2Salt Emamectin benzoate137512-74-4Salt Emamectin benzoate155569-91-8Salt Rizatriptan benzoate145202-66-0Salt Mercury benzoate583-15-3Salt Silver benzoate532-31-0Salt Ferric benzoate14534-87-3Salt Zinc benzoate553-72-0Salt

Similar compounds

Denatonium saccharide90823-38-463 % similar Benzyltriethylammonium hydroxide1836-42-638 % similar 4-Benzyloxy-3,5-dimethylbenzoic acid97888-80-738 % similar Benzyltriethylammonium bromide5197-95-536 % similar Benzyl triethylammonium chloride56-37-136 % similar m-Toluic acid99-04-735 % similar 4-(1,2,2-Triphenyl vinyl)benzoic acid197153-87-034 % similar 2,6-Dimethylbenzoic acid632-46-234 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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