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

• ChemBase ID: 152474
• Molecular Formular: C9H18N2O4S
• Molecular Mass: 250.31522
• Monoisotopic Mass: 250.09872807
• SMILES: CCCCn1cc[n+](c1)C.COS(=O)(=O)[O-]
• Canonical SMILES: COS(=O)(=O)[O-].CCCCn1cc[n+](c1)C
• InChI: InChI=1S/C8H15N2.CH4O4S/c1-3-4-5-10-7-6-9(2)8-10;1-5-6(2,3)4/h6-8H,3-5H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: MEMNKNZDROKJHP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-methyl-1H-imidazol-3-ium methyl sulfate
• IUPAC Traditional name: 1-butyl-3-methylimidazolium methyl sulfate(1-)
• Synonyms: BMIMMeSO4; 1-Butyl-3-methylimidazolium methyl sulfate; ECOENG 411; 1-n-Butyl-3-methylimidazolium methyl sulfate; Basionics® LQ 02; 1-丁基-3-甲基咪唑硫酸甲酯; 1-正丁基-3-甲基咪唑硫酸甲酯

Database IDs

• CAS Number: 401788-98-5
• MDL Number: MFCD03095437
• PubChem SID: 162246619; 24877840; 24888081
• PubChem CID: 12095228

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: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.21; 1.21 g/mL at 20 °C
• Refractive Index: 1.4780; n20/D 1.478

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-36-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: ≥95%; ≥97.0% (HPLC); 99%
• Grade: BASF quality
• Empirical Formula (Hill Notation): C9H18N2O4S

DETAILS

Sigma Aldrich - 83086

Other Notes
Halogen free ionic liquid1,2
Packaging
5, 50 g in glass bottle

Sigma Aldrich - 53177

General description
produced by Sigma-Aldrich, production and use of trademark licensed from BASF
Packaging
1 kg in glass bottle
100, 500 g in glass bottle
Application
Basionic Ionic Liquids
Legal Information
Basionics is a registered trademark of BASF SE