trihexyl(tetradecyl)phosphanium decanoate

• ChemBase ID: 139349
• Molecular Formular: C42H87O2P
• Molecular Mass: 655.112741
• Monoisotopic Mass: 654.64436865
• SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.CCCCCCCCCC(=O)[O-]
• Canonical SMILES: CCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC
• InChI: InChI=1S/C32H68P.C10H20O2/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;1-2-3-4-5-6-7-8-9-10(11)12/h5-32H2,1-4H3;2-9H2,1H3,(H,11,12)/q+1;/p-1
• InChIKey: HQIPXXNWLGIFAY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trihexyl(tetradecyl)phosphanium decanoate
• IUPAC Traditional name: trihexyl(tetradecyl)phosphanium decanoate
• Synonyms: Tetradecyltrihexylphosphonium decanoate; Trihexyltetradecylphosphonium decanoate; 十四烷基三己基癸酸膦; 三己基十四烷基癸酸膦

Database IDs

• CAS Number: 465527-65-5
• MDL Number: MFCD04117698
• PubChem SID: 24873365; 162233597
• PubChem CID: 16213695

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

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3267
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• 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: 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 3267 8/PG 3

Product Information

• Purity: ≥95.0% (NMR)
• Linear Formula: [CH3(CH2)5]3P[OCO(CH2)8CH3](CH2)13CH3

DETAILS

Sigma Aldrich - 50826

Packaging
50 g in poly bottle