1-butyl-3-methyl-1H-imidazol-3-ium dibutyl phosphate

• ChemBase ID: 140910
• Molecular Formular: C16H33N2O4P
• Molecular Mass: 348.417981
• Monoisotopic Mass: 348.21779418
• SMILES: CCCCn1cc[n+](c1)C.CCCCOP(=O)([O-])OCCCC
• Canonical SMILES: CCCCn1cc[n+](c1)C.CCCCOP(=O)(OCCCC)[O-]
• InChI: InChI=1S/C8H15N2.C8H19O4P/c1-3-4-5-10-7-6-9(2)8-10;1-3-5-7-11-13(9,10)12-8-6-4-2/h6-8H,3-5H2,1-2H3;3-8H2,1-2H3,(H,9,10)/q+1;/p-1
• InChIKey: NTXQJRGQUZXUMU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-methyl-1H-imidazol-3-ium dibutyl phosphate
• IUPAC Traditional name: 1-butyl-3-methylimidazolium dibutyl phosphate
• Synonyms: 1-Butyl-3-methylimidazolium dibutyl phosphate; 1-丁基-3-甲基咪唑磷酸二丁酯

Database IDs

• CAS Number: 663199-28-8
• MDL Number: MFCD09265043
• PubChem SID: 162235148; 24885060
• PubChem CID: 16218227

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

Physical Property

• Refractive Index: n20/D 1.472

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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥96.0% (HPLC/T)
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C16H33N2O4P

DETAILS

Sigma Aldrich - 669733

Packaging
5, 50 g in poly bottle