52487

Denatonium benzoate

PESTANAL^®, analytical standard

• Synonym(s): N,N-Diethyl-N-[(2,6-dimethylphenyl­carbamoyl)­methyl]­benzyl­ammonium benzoate, Benzyldiethyl(2,6-xylyl­carbamoyl­methyl)­ammonium benzoate, THS 839
• Linear Formula: C₂₁H₂₉N₂O · C₇H₅O₂
• CAS Number: 3734-33-6
• Molecular Weight: 446.58
• Beilstein/REAXYS Number: 8179408
• EC Number: 223-095-2
• MDL number: MFCD00031578
• UNSPSC Code: 41116107

Properties

• grade: analytical standard
• Quality Level: 100
• 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.)
• application(s): 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

Description

Legal Information

PESTANAL is a registered trademark of Merck KGaA, Darmstadt, Germany

Safety Information

• pictograms: GHS06,GHS05
• signalword: Danger
• hcodes: H302,H318,H330
• pcodes: P260 - P264 - P280 - P301 + P312 - P304 + P340 + P310 - P305 + P351 + P338
• Hazard Classifications: Acute Tox. 2 Inhalation - Acute Tox. 4 Oral - Eye Dam. 1
• Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials
• wgk_germany: WGK 2
• flash_point_f: 212.0 °F - closed cup
• flash_point_c: 100 °C - closed cup