tributyl(methyl)phosphanium methyl sulfate

• ChemBase ID: 139359
• Molecular Formular: C14H33O4PS
• Molecular Mass: 328.448181
• Monoisotopic Mass: 328.18371717
• SMILES: CCCC[P+](C)(CCCC)CCCC.COS(=O)(=O)[O-]
• Canonical SMILES: COS(=O)(=O)[O-].CCCC[P+](CCCC)(CCCC)C
• InChI: InChI=1S/C13H30P.CH4O4S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-5-6(2,3)4/h5-13H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: JMXOUHNHEFFQIW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl(methyl)phosphanium methyl sulfate
• IUPAC Traditional name: tributyl(methyl)phosphanium methyl sulfate(1-)
• Synonyms: Methyltributylphosphonium methyl sulfate; Tributylmethylphosphonium methyl sulfate; 甲基三丁基膦甲基硫酸盐; 三丁基甲基膦甲基硫酸盐

Database IDs

• CAS Number: 69056-62-8
• MDL Number: MFCD04117694
• PubChem SID: 24889996; 162233607
• PubChem CID: 16218793

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3520584
• LogD (pH = 7.4): 4.3520584
• Log P: 4.3520584
• Molar Refractivity: 69.1648 cm^3
• Polarizability: 27.807953 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.027 g/mL at 20 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 45-23-34-43-50/53-68
• Safety Statements: 53-26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302 + H332-H314-H317-H341-H350-H400
• GHS Precautionary statements: P201-P273-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: ≥95.0%
• Linear Formula: (CH3CH2CH2CH2)3P(CH3)(CH3OSO3)

DETAILS

Sigma Aldrich - 94456

Packaging
5, 50 g in glass bottle