trihexyl(tetradecyl)phosphanium bis(2,4,4-trimethylpentyl)phosphinate

• ChemBase ID: 139350
• Molecular Formular: C48H102O2P2
• Molecular Mass: 773.269802
• Monoisotopic Mass: 772.73550576
• SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.CC(CC(C)(C)C)CP(=O)(CC(C)CC(C)(C)C)[O-]
• Canonical SMILES: CC(CP(=O)(CC(CC(C)(C)C)C)[O-])CC(C)(C)C.CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC
• InChI: InChI=1S/C32H68P.C16H35O2P/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h5-32H2,1-4H3;13-14H,9-12H2,1-8H3,(H,17,18)/q+1;/p-1
• InChIKey: ZKQLVOZSJHOZBL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trihexyl(tetradecyl)phosphanium bis(2,4,4-trimethylpentyl)phosphinate
• IUPAC Traditional name: trihexyl(tetradecyl)phosphanium bis(2,4,4-trimethylpentyl)phosphinate
• Synonyms: Tetradecyltrihexylphosphonium bis(2,4,4-trimethylpentyl)phosphinate; Trihexyltetradecylphosphonium bis(2,4,4-trimethylpentyl)phosphinate; 十四烷基三己基膦双(2,4,4-三甲基戊基)次磷酸盐; 三己基十四烷基膦双(2,4,4-三甲基戊基)次磷酸盐

Database IDs

• CAS Number: 465527-59-7
• MDL Number: MFCD04117696
• PubChem SID: 24857233; 162233598
• PubChem CID: 16211839

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.685278
• LogD (pH = 7.4): 12.685278
• Log P: 12.685278
• Molar Refractivity: 156.7036 cm^3
• Polarizability: 62.90004 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 0.895 g/mL at 20 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3267
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3267 8/PG 2

Product Information

• Purity: ≥95.0%
• Impurities: ≤1.0% water
• Empirical Formula (Hill Notation): C48H102O2P2

DETAILS

Sigma Aldrich - 28612

Other Notes
A phosphonium phosphinate for use as a polar solvent
Packaging
5, 50 g in poly bottle