Structure of Denatonium benzoate CAS 3734-33-6

Denatonium benzoate CAS 3734-33-6

Identification

CAS Number

3734-33-6

Name

Denatonium benzoate

Synonyms

Benzenemethanaminium, N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate
Benzenemethanaminium, N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate (1:1)
Benzoate de N-benzyl-2-[(2,6-diméthylphényl)amino]-N,N-diéthyl-2-oxoéthanaminium
Benzyldiethyl[(2,6-xylylcarbamoyl)methyl]ammonium benzoate
denatonium benzoate
N-Benzyl-2-[(2,6-dimethylphenyl)amino]-N,N-diethyl-2-oxoethanaminium benzoate
N-Benzyl-2-[(2,6-dimethylphenyl)amino]-N,N-diethyl-2-oxoethanaminiumbenzoat
((2,6-Xylylcarbamoyl)methyl)diethyl benzyl ammonium benzoate
Ammonium, benzyldiethyl((2,6-xylylcarbamoyl)methyl)-, benzoate
Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-N,N-diethyl-, benzoate
Benzoate de denatonium
Benzoato de denatonio
Benzyl-[(2,6-dimethylphenylcarbamoyl)methyl]diethylammonium benzoate
BENZYLDIETHYL((2,6-XYLYLCARBAMOYL)METHYL)AMMONIUM BENZOATE
Benzyldiethyl(2,6-xylyl- carbamoyl- methyl)- ammonium benzoate
Denatonii benzoas
denatoniumbenzoate
Gori
N-(2-((2,6-Dimethylphenyl)amino)-2-oxoethyl)-N,N-diethylbenzeneme- thanaminium benzoate
N,N-Diethyl-N-[(2,6-dimethylphenyl- carbamoyl)- methyl]- benzyl- ammonium benzoate

Molecular Structure

Structure of Denatonium benzoate CAS 3734-33-6

SMILES

O=C(Nc1c(cccc1C)C)C[N+](Cc2ccccc2)(CC)CC.[O-]C(=O)c1ccccc1

StdInChI

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)

StdInChIKey

VWTINHYPRWEBQY-UHFFFAOYSA-N

MDL Number

MFCD00031578

Beilstein Registry Number

8179408

EINECS

223-095-2

Molecular Formula

C21H29N2O.C7H5O2;C28H34N2O3

Molecular Weight

446.59

Properties

Appearance

White powder

Melting Point

163-170℃

Safety Data

Symbol

exclamation-mark-jpgGHS07

Signal Word

Warning

Hazard Statements

H315-H319-H335

Precautionary Statements

P261-P305+P351+P338

Hazard Codes (Europe)

Xn

Risk Statements (Europe)

22-36/37/38

Safety Statements (Europe)

26-36

WGK Germany

2

RTECS

BO6650000

Specifications and Other Information of Our Denatonium benzoate CAS 3734-33-6

Standard

USP34

Identification Methods

IR, HPLC

Assay

99.5-101.0%

PH

6.5-7.5

Loss on Drying

1.0% max

Residue on Ignition

0.1% max

Chloride

0.2% max

Package

Pasteboard barrel

Known Use

The product is the world’s bitterest known substance, added as little as thirty parts to one million parts of a liquid to make it too bitter to be tolerated by most humans, which can effectively prevent children’s swallow. Because of its bitterness, it is commonly added to household items and outdoor products to prevent accidental poisonings.

HS Number

2924299800

Watson-Int Link

http://watson-int.com/Denatonium-Benzoate_CAS_3734-33-6.html