hexadecyltrimethylazanium hydrate oxidanide

• ChemBase ID: 139247
• Molecular Formular: C19H45NO2
• Molecular Mass: 319.5661
• Monoisotopic Mass: 319.34502969
• SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C.O.[OH-]
• Canonical SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C.O.[OH-]
• InChI: InChI=1S/C19H42N.2H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;;/h5-19H2,1-4H3;2*1H2/q+1;;/p-1
• InChIKey: ANXUKQKSRDADEM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyltrimethylazanium hydrate oxidanide
• IUPAC Traditional name: cetyl-trimethyl-ammonium hydrate oxidanide
• Synonyms: Hexadecyltrimethylammonium hydroxide hydrate; 十六烷基三甲基氢氧化铵 水合物

Database IDs

• CAS Number: 505-86-2(anhydrous)
• EC Number: 251-689-1
• MDL Number: MFCD00150630
• Beilstein Number: 3723055
• PubChem SID: 24874371; 162233495
• PubChem CID: 24982469

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6865559
• LogD (pH = 7.4): 2.6865559
• Log P: 2.6865559
• Molar Refractivity: 104.9873 cm^3
• Polarizability: 37.275402 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3263 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (calc. based on dry substance, T)
• Impurities: ~15% water; ≤0.1% halogenides (as chloride)
• Linear Formula: CH3(CH2)15N(OH)(CH3)3 · xH2O

DETAILS

Sigma Aldrich - 52381

Other Notes
Crystalline quaternary ammonium hydroxide; CMC: 1 mM, aggregation number: 46-511
Packaging
500 mg in glass bottle