1-butyl-3-methyl-1H-imidazol-3-ium 2-(2-methoxyethoxy)ethyl sulfate

• ChemBase ID: 136715
• Molecular Formular: C13H26N2O6S
• Molecular Mass: 338.42034
• Monoisotopic Mass: 338.15115756
• SMILES: CCCCn1cc[n+](c1)C.COCCOCCOS(=O)(=O)[O-]
• Canonical SMILES: CCCCn1cc[n+](c1)C.COCCOCCOS(=O)(=O)[O-]
• InChI: InChI=1S/C8H15N2.C5H12O6S/c1-3-4-5-10-7-6-9(2)8-10;1-9-2-3-10-4-5-11-12(6,7)8/h6-8H,3-5H2,1-2H3;2-5H2,1H3,(H,6,7,8)/q+1;/p-1
• InChIKey: BSQPRRIYLXHOGO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-methyl-1H-imidazol-3-ium 2-(2-methoxyethoxy)ethyl sulfate
• IUPAC Traditional name: 1-butyl-3-methylimidazolium 2-(2-methoxyethoxy)ethyl sulfate
• Synonyms: 1-Butyl-3-methylimidazolium (diethylene glycol monomethyl ether) sulfate; 1-Butyl-3-methylimidazolium 2-(2-methoxyethoxy)ethyl sulfate; 1-丁基-3-甲基咪唑鎓(二乙二醇单甲醚)硫酸盐; 1-丁基-3-甲基咪唑 2-(2-甲氧基乙氧基)乙基硫酸盐

Database IDs

• CAS Number: 595565-54-1
• MDL Number: MFCD03788913
• PubChem SID: 24885207; 162230985
• PubChem CID: 11631449

CALCULATED PROPERTIES

• Acid pKa: -1.7655116
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.9339356
• LogD (pH = 7.4): -2.9339411
• Log P: -0.5575423
• Molar Refractivity: 39.2184 cm^3
• Polarizability: 16.82561 Å^3
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: very deep brown
• Density: 1.192 g/mL at 20 °C
• Refractive Index: n20/D 1.481

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥95.0% (T)
• Empirical Formula (Hill Notation): C13H26N2O6S

DETAILS

Sigma Aldrich - 67421

Physical form
non halogenated ionic liquid