hexadecyltrimethylazanium dihydrogen phosphate

• ChemBase ID: 156093
• Molecular Formular: C19H44NO4P
• Molecular Mass: 381.530721
• Monoisotopic Mass: 381.30079552
• SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C.OP(=O)(O)[O-]
• Canonical SMILES: [O-]P(=O)(O)O.CCCCCCCCCCCCCCCC[N+](C)(C)C
• InChI: InChI=1S/C19H42N.H3O4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-5(2,3)4/h5-19H2,1-4H3;(H3,1,2,3,4)/q+1;/p-1
• InChIKey: ZSJUXFJODHVXFU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyltrimethylazanium dihydrogen phosphate
• IUPAC Traditional name: cetyl-trimethyl-ammonium dihydrogen phosphate
• Synonyms: Cetyltrimethylammonium dihydrogen phosphate; Hexadecyltrimethylammonium dihydrogen phosphate concentrate; Hexadecyltrimethylammonium phosphate monobasic concentrate; 十六烷基三甲基磷酸一铵浓缩液; 鲸蜡基三甲基磷酸二氢铵浓缩液; 十六烷基三甲基磷酸二氢铵浓缩液

Database IDs

• CAS Number: 111412-68-1
• MDL Number: MFCD01863070
• PubChem SID: 162250231; 24874351
• PubChem CID: 16213809

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

• Density: 1.00 g/mL at 20 °C(lit.)
• Absorption Wavelength: λ: 210 nm Amax: 0.2; λ: 230 nm Amax: 0.1; λ: 290 nm Amax: 0.05; λ: 330 nm Amax: 0.02; λ: 500 nm Amax: 0.02

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: for ion pair chromatography
• Suitability: in accordance for filter test
• Quality: ampule
• λ: in concentrate
• Empirical Formula (Hill Notation): C19H44NO4P

DETAILS

Sigma Aldrich - 52363

Packaging
concentrate in ampules for 6x1 l 0.005 M ready-to-use solution