hexadecyltrimethylazanium oxidanide

• ChemBase ID: 148512
• Molecular Formular: C19H43NO
• Molecular Mass: 301.55082
• Monoisotopic Mass: 301.334465
• SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C.[OH-]
• Canonical SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C.[OH-]
• InChI: InChI=1S/C19H42N.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H2/q+1;/p-1
• InChIKey: WJLUBOLDZCQZEV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyltrimethylazanium oxidanide
• IUPAC Traditional name: cetyl-trimethyl-ammonium oxidanide
• Synonyms: Hexadecyltrimethylammonium hydroxide solution; Hexadecyltrimethylammonium hydroxide concentrate; 十六烷基三甲基氢氧化铵 溶液; 十六烷基三甲基氢氧化铵浓缩液

Database IDs

• CAS Number: 505-86-2
• EC Number: 208-022-4
• MDL Number: MFCD00041921
• Beilstein Number: 3723055
• PubChem SID: 162242687; 24874376; 24867492
• PubChem CID: 68166

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

Physical Property

• Flash Point: 11 °C; 51.8 °F
• Density: 0.988 g/mL at 20 °C(lit.); 0.988 g/mL at 25 °C
• Refractive Index: n20/D 1.351; n20/D 1.372
• Absorption Wavelength: λ: 230 nm Amax: 0.2; λ: 240 nm Amax: 0.1; λ: 250 nm Amax: 0.05; λ: 260 nm Amax: 0.04; λ: 500 nm Amax: 0.02

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F); Toxic (T)
• UN Number: 3267; 3286
• German water hazard class: -; 3
• Hazard Class: 3; 8
• Packing Group: 2; 3
• Risk Statements: 11-23/24/25-34-39/23/24/25; 34
• Safety Statements: 16-26-36/37/39-45; 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H314-H331-H370; H314
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P305 + P351 + P338-P310; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3267 8/PG 3; UN 3286 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: ~10% in H2O (T); ~25% in methanol (T); 10 wt. % in H2O
• Grade: for ion pair chromatography; puriss.; puriss. p.a.
• Suitability: corresponds to standard for filter test; corresponds to standard for RP gradient test
• Antion Traces: bromide (Br-): ≤100 mg/kg
• Quality: ampule
• λ: in concentrate
• Linear Formula: CH3(CH2)15N(OH)(CH3)3

DETAILS

Sigma Aldrich - 439231

Packaging
25 mL in ampule

Sigma Aldrich - 52387

Packaging
50, 250 mL in poly bottle

Sigma Aldrich - 52382

Packaging
concentrate (~0.33 M) in ampules for 6x1 l 0.005 M ready-to-use solution