tributyl(methyl)azanium dibutyl phosphate

• ChemBase ID: 140979
• Molecular Formular: C21H48NO4P
• Molecular Mass: 409.583881
• Monoisotopic Mass: 409.33209565
• SMILES: CCCC[N+](C)(CCCC)CCCC.CCCCOP(=O)([O-])OCCCC
• Canonical SMILES: CCCC[N+](CCCC)(CCCC)C.CCCCOP(=O)(OCCCC)[O-]
• InChI: InChI=1S/C13H30N.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: JDRIIKLOBAZQQE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl(methyl)azanium dibutyl phosphate
• IUPAC Traditional name: tributyl(methyl)azanium dibutyl phosphate
• Synonyms: Methyltributylammonium dibutyl phosphate; Tributylmethylammonium dibutyl phosphate; 甲基三丁基二丁基磷酸铵; 三丁基甲基二丁基磷酸铵

Database IDs

• CAS Number: 922724-14-9
• MDL Number: MFCD09265045
• PubChem SID: 162235215; 24885063
• PubChem CID: 16218229

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -4.701068E-4
• LogD (pH = 7.4): -4.701068E-4
• Log P: -4.701068E-4
• Molar Refractivity: 77.5225 cm^3
• Polarizability: 26.193508 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 17
• 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: ≤0.3% water
• Empirical Formula (Hill Notation): C21H48NO4P

DETAILS

Sigma Aldrich - 669962

Packaging
5, 50 g in poly bottle