tetrabutylazanium methanesulfonate

• ChemBase ID: 157797
• Molecular Formular: C17H39NO3S
• Molecular Mass: 337.56146
• Monoisotopic Mass: 337.26506511
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.CS(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H36N.CH4O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: XHYYGJAYKIYARQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium methanesulfonate
• IUPAC Traditional name: tetrabutylammonium mesylate
• Synonyms: Methanesulfonic acid tetrabutylammonium salt; Tetrabutylammonium methanesulfonate; 甲烷磺酸 四丁基铵盐; 四丁基甲磺酸铵

Database IDs

• CAS Number: 65411-49-6
• EC Number: 265-751-0
• MDL Number: MFCD00043226
• Beilstein Number: 4059876
• PubChem SID: 24888799; 162251934
• PubChem CID: 3017603

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3234289
• LogD (pH = 7.4): 1.3234289
• Log P: 1.3234289
• Molar Refractivity: 91.3961 cm^3
• Polarizability: 31.734425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (T)
• Grade: purum
• Linear Formula: [CH3CH2CH2CH2]4N(CH3SO3)