tetrabutylphosphanium methanesulfonate

• ChemBase ID: 152424
• Molecular Formular: C17H39O3PS
• Molecular Mass: 354.528521
• Monoisotopic Mass: 354.23575274
• SMILES: CCCC[P+](CCCC)(CCCC)CCCC.CS(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C.CCCC[P+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H36P.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: DSQCNXSPLHDLED-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylphosphanium methanesulfonate
• IUPAC Traditional name: tetrabutylphosphonium mesylate
• Synonyms: Methanesulfonic acid tetrabutylphosphonium salt; Tetrabutylphosphonium methanesulfonate; 甲烷磺酸 四丁基膦盐; 甲磺酸四丁基磷

Database IDs

• CAS Number: 98342-59-7
• MDL Number: MFCD00210092
• Beilstein Number: 6030085
• PubChem SID: 24888833; 162246569
• PubChem CID: 16218642

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5721793
• LogD (pH = 7.4): 5.5721793
• Log P: 5.5721793
• Molar Refractivity: 83.0876 cm^3
• Polarizability: 33.34857 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 59-62 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (NT)
• Linear Formula: (CH3CH2CH2CH2)4P(CH3SO3)

DETAILS

Sigma Aldrich - 86929

Other Notes
Ionic liquid at ambient temperature; more stable than the corresponding ammonium salt1; Stationary phase for GC having unique selectivities2
Packaging
5, 25 g in glass bottle