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

• ChemBase ID: 141403
• Molecular Formular: C14H29N2O4P
• Molecular Mass: 320.364821
• Monoisotopic Mass: 320.18649405
• SMILES: CCCCOP(=O)([O-])OCCCC.CCn1cc[n+](c1)C
• Canonical SMILES: CCn1cc[n+](c1)C.CCCCOP(=O)(OCCCC)[O-]
• InChI: InChI=1S/C8H19O4P.C6H11N2/c1-3-5-7-11-13(9,10)12-8-6-4-2;1-3-8-5-4-7(2)6-8/h3-8H2,1-2H3,(H,9,10);4-6H,3H2,1-2H3/q;+1/p-1
• InChIKey: IDXRTKFKTIRDST-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-1H-imidazol-3-ium dibutyl phosphate
• IUPAC Traditional name: 1-ethyl-3-methylimidazolium dibutyl phosphate
• Synonyms: 1-Ethyl-3-methylimidazolium dibutyl phosphate; 1-乙基-3-甲基咪唑二丁基磷酸盐

Database IDs

• CAS Number: 869858-84-4
• MDL Number: MFCD09265042
• PubChem SID: 24885059; 162235637
• PubChem CID: 16218226

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: 9
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (HPLC)
• Impurities: ≤1.0% water
• Empirical Formula (Hill Notation): C14H29N2O4P

DETAILS

Sigma Aldrich - 669636

Packaging
5, 50 g in poly bottle