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52487

Supelco

Denatonium benzoate

PESTANAL®, analytical standard

Synonym(s):
Benzyldiethyl(2,6-xylyl­carbamoyl­methyl)­ammonium benzoate, THS 839, N,N-Diethyl-N-[(2,6-dimethylphenyl­carbamoyl)­methyl]­benzyl­ammonium benzoate
Linear Formula:
C21H29N2O · C7H5O2
CAS Number:
Molecular Weight:
446.58
Beilstein:
8179408
EC Number:
MDL number:

grade

analytical standard

Quality Level

product line

PESTANAL®

assay

≥97.0% (HPLC)
97.0-103.0% (NT)

shelf life

limited shelf life, expiry date on the label

mp

164-168 °C (lit.)

Featured Industry

Cleaning Products
Cosmetics
Food and Beverages
Personal Care

format

neat

SMILES string

[O-]C(=O)c1ccccc1.CC[N+](CC)(CC(=O)Nc2c(C)cccc2C)Cc3ccccc3

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)

InChI key

VWTINHYPRWEBQY-UHFFFAOYSA-N

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Legal Information

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Pictograms

Exclamation mark

Signal Word

Warning

Hazard Statements

Hazard Classifications

Acute Tox. 4 Oral - Aquatic Chronic 3

Storage Class Code

11 - Combustible Solids

WGK Germany

WGK 2

Flash Point(F)

212.0 °F - closed cup

Flash Point(C)

100 °C - closed cup

Certificate of Analysis

Certificate of Origin

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