tributyl(methyl)phosphanium dibutyl phosphate

• ChemBase ID: 140329
• Molecular Formular: C21H48O4P2
• Molecular Mass: 426.550942
• Monoisotopic Mass: 426.30278328
• SMILES: CCCCOP(=O)([O-])OCCCC.CCCC[P+](C)(CCCC)CCCC
• Canonical SMILES: CCCC[P+](CCCC)(CCCC)C.CCCCOP(=O)(OCCCC)[O-]
• InChI: InChI=1S/C13H30P.C8H19O4P/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-3-5-7-11-13(9,10)12-8-6-4-2/h5-13H2,1-4H3;3-8H2,1-2H3,(H,9,10)/q+1;/p-1
• InChIKey: YSDNFBJEBGDXJL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl(methyl)phosphanium dibutyl phosphate
• IUPAC Traditional name: tributyl(methyl)phosphanium dibutyl phosphate
• Synonyms: Methyltributylphosphonium dibutyl phosphate; Tributylmethylphosphonium dibutyl phosphate; 甲基三丁基膦二丁基磷酸盐; 三丁基甲基膦二丁基磷酸盐

Database IDs

• CAS Number: 947601-89-0
• MDL Number: MFCD09265051
• PubChem SID: 24885073; 162234573
• PubChem CID: 16218231

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: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.468

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (T)
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C21H48O4P2

DETAILS

Sigma Aldrich - 670294

Packaging
5, 50 g in poly bottle