1-butyl-3-methyl-1H-imidazol-3-ium methanesulfonate

• ChemBase ID: 136302
• Molecular Formular: C9H18N2O3S
• Molecular Mass: 234.31582
• Monoisotopic Mass: 234.10381345
• SMILES: CCCCn1cc[n+](c1)C.CS(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C.CCCCn1cc[n+](c1)C
• InChI: InChI=1S/C8H15N2.CH4O3S/c1-3-4-5-10-7-6-9(2)8-10;1-5(2,3)4/h6-8H,3-5H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: PUHVBRXUKOGSBC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-methyl-1H-imidazol-3-ium methanesulfonate
• IUPAC Traditional name: 1-butyl-3-methylimidazolium mesylate
• Synonyms: 1-Butyl-3-methyl-1H-imidazolium methanesulfonate; 1-Butyl-3-methylimidazolium methanesulfonate; 1-n-Butyl-3-methylimidazolium methanesulfonate; Basionics® ST 78; 1-丁基-3-甲基-1H-咪唑鎓甲磺酸盐; 1-丁基-3-甲基咪唑甲磺酸盐; 1-正丁基-3-甲基咪唑甲烷磺酸盐

Database IDs

• CAS Number: 342789-81-5
• MDL Number: MFCD06798173
• PubChem SID: 162230572; 24858690
• PubChem CID: 11492381

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.1459775
• LogD (pH = 7.4): -2.1459775
• Log P: -2.1459775
• Molar Refractivity: 42.7263 cm^3
• Polarizability: 16.443125 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-80 °C(lit.); 75-80°C
• Flash Point: 119 °C; 119°C(246°F); 246.2 °F

Safety Information

• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 3261; UN3261
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 25-34-52/53; 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥95%; 99%
• Grade: BASF quality; for energy applications
• Impurities: ≤0.5% water
• Antion Traces: chloride (Cl-): ≤2%
• Empirical Formula (Hill Notation): C9H18N2O3S

DETAILS

Sigma Aldrich - 724394

Application
Capacitor technology, sensors, optical devices, magnetic fluids1,2
Packaging
5 g in glass bottle

Sigma Aldrich - 30881

General description
produced by Sigma-Aldrich, production and use of trademark licensed from BASF
Other Notes
prices for bulk quantities on request
Packaging
1 kg in glass bottle
100 g in glass bottle
Application
Basionic Ionic Liquids
Legal Information
Basionics is a registered trademark of BASF SE