hexadecyltrimethylazanium hydrogen sulfate

• ChemBase ID: 150173
• Molecular Formular: C19H43NO4S
• Molecular Mass: 381.61402
• Monoisotopic Mass: 381.29127986
• SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C.OS(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)O.CCCCCCCCCCCCCCCC[N+](C)(C)C
• InChI: InChI=1S/C19H42N.H2O4S/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;(H2,1,2,3,4)/q+1;/p-1
• InChIKey: UCRJJNVFJGKYQT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyltrimethylazanium hydrogen sulfate
• IUPAC Traditional name: cetyl-trimethyl-ammonium hydrogensulfate
• Synonyms: Cetyltrimethylammonium hydrogensulfate; Hexadecyltrimethylammonium hydrogen sulfate; Hexadecyltrimethylammonium bisulfate; 十六烷基三甲基硫酸氢铵

Database IDs

• CAS Number: 68214-07-3
• EC Number: 269-286-4
• MDL Number: MFCD00134393
• Beilstein Number: 8398798
• PubChem SID: 24874362; 24874365; 162244334; 24863318
• PubChem CID: 109763

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

• Melting Point: 250-260 °C (dec.)(lit.)
• Absorption Wavelength: λ: 210 nm Amax: 0.15; λ: 220 nm Amax: 0.10; λ: 260 nm Amax: 0.05; λ: 310 nm Amax: 0.02; λ: 500 nm Amax: 0.02

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); ≥99.0% (T); 99%
• Grade: for ion pair chromatography; purum
• Suitability: corresponds to standard for filter test; corresponds to standard for RP gradient test
• λ: 10 % in H2O
• Linear Formula: CH3(CH2)15N(HSO4)(CH3)3

DETAILS

Sigma Aldrich - 374598

Packaging
5 g in glass bottle

Sigma Aldrich - 52371

Packaging
5 g in glass bottle