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

• ChemBase ID: 142073
• Molecular Formular: C10H18N2O2
• Molecular Mass: 198.26212
• Monoisotopic Mass: 198.13682783
• SMILES: CCCCn1cc[n+](c1)C.CC(=O)[O-]
• Canonical SMILES: [O-]C(=O)C.CCCCn1cc[n+](c1)C
• InChI: InChI=1S/C8H15N2.C2H4O2/c1-3-4-5-10-7-6-9(2)8-10;1-2(3)4/h6-8H,3-5H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
• InChIKey: BSKSXTBYXTZWFI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-methyl-1H-imidazol-3-ium acetate
• IUPAC Traditional name: 1-butyl-3-methylimidazolium acetate
• Synonyms: Basionics® BC 02; 1-Butyl-3-methylimidazolium acetate; 1-丁基-3-甲基咪唑乙酸盐

Database IDs

• CAS Number: 284049-75-8
• MDL Number: MFCD06798175
• PubChem SID: 24864821; 162236304
• PubChem CID: 15953398

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

• Flash Point: 153 °C; 307.4 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥95%; ≥96.0% (HPLC)
• Grade: BASF quality
• Impurities: ≤0.5% water; ≤2.0% water
• Empirical Formula (Hill Notation): C10H18N2O2

DETAILS

Sigma Aldrich - 39952

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