triethyl(methyl)phosphanium dibutyl phosphate

• ChemBase ID: 140983
• Molecular Formular: C15H36O4P2
• Molecular Mass: 342.391462
• Monoisotopic Mass: 342.20888289
• SMILES: CCCCOP(=O)([O-])OCCCC.CC[P+](C)(CC)CC
• Canonical SMILES: CC[P+](CC)(CC)C.CCCCOP(=O)(OCCCC)[O-]
• InChI: InChI=1S/C8H19O4P.C7H18P/c1-3-5-7-11-13(9,10)12-8-6-4-2;1-5-8(4,6-2)7-3/h3-8H2,1-2H3,(H,9,10);5-7H2,1-4H3/q;+1/p-1
• InChIKey: KFJORSGSCYXKQU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: triethyl(methyl)phosphanium dibutyl phosphate
• IUPAC Traditional name: triethyl(methyl)phosphanium dibutyl phosphate
• Synonyms: Methyltriethylphosphonium dibutyl phosphate; Triethylmethylphosphonium dibutyl phosphate; 甲基三乙基磷二丁基磷酸酯; 三乙基甲基磷二丁基磷酸酯

Database IDs

• CAS Number: 947601-92-5
• MDL Number: MFCD09265048
• PubChem SID: 162235219; 24885066
• PubChem CID: 16218230

CALCULATED PROPERTIES

• Acid pKa: 1.94101
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.034722295
• LogD (pH = 7.4): 0.0075742826
• Log P: 2.3836157
• Molar Refractivity: 50.242 cm^3
• Polarizability: 20.542587 Å^3
• Polar Surface Area: 58.59 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (CH)
• Impurities: ≤1.0% water
• Antion Traces: bromide (Br-): ≤50 mg/kg; chloride (Cl-): ≤10 mg/kg; fluoride (F-): ≤10 mg/kg; nitrate (NO3-): ≤25 mg/kg; phosphate (PO43-): ≤25 mg/kg; sulfate (SO42-): ≤10 mg/kg
• Empirical Formula (Hill Notation): C15H36O4P2

DETAILS

Sigma Aldrich - 670065

Packaging
5, 50 g in poly bottle