triethyl(methyl)azanium dibutyl phosphate

• ChemBase ID: 140427
• Molecular Formular: C15H36NO4P
• Molecular Mass: 325.424401
• Monoisotopic Mass: 325.23819527
• SMILES: CCCCOP(=O)([O-])OCCCC.CC[N+](C)(CC)CC
• Canonical SMILES: CC[N+](CC)(CC)C.CCCCOP(=O)(OCCCC)[O-]
• InChI: InChI=1S/C8H19O4P.C7H18N/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: YWBVQHTUSHVKOT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: triethyl(methyl)azanium dibutyl phosphate
• IUPAC Traditional name: triethyl(methyl)azanium dibutyl phosphate
• Synonyms: Methyltriethylammonium dibutyl phosphate; Triethylmethylammonium dibutyl phosphate; 甲基三乙基二丁基磷酸铵; 三乙基甲基二丁基磷酸铵

Database IDs

• CAS Number: 947601-90-3
• MDL Number: MFCD09265044
• PubChem SID: 24885061; 162234671
• PubChem CID: 16218228

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

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (T)
• Impurities: ≤1.0% water
• Empirical Formula (Hill Notation): C15H36NO4P

DETAILS

Sigma Aldrich - 669849

Packaging
5, 50 g in poly bottle