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

• ChemBase ID: 140999
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: CCCCn1cc[n+](c1)C.COC(=O)[O-]
• Canonical SMILES: COC(=O)[O-].CCCCn1cc[n+](c1)C
• InChI: InChI=1S/C8H15N2.C2H4O3/c1-3-4-5-10-7-6-9(2)8-10;1-5-2(3)4/h6-8H,3-5H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
• InChIKey: LMNFQNYYIIOYFR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-methyl-1H-imidazol-3-ium methyl carbonate
• IUPAC Traditional name: 1-butyl-3-methylimidazolium methyl carbonate
• Synonyms: BMIM MeOCO2; 1-Butyl-3-methyl-imidazolium methyl carbonate solution; 1-丁基-3-甲基咪唑碳酸甲酯 溶液

Database IDs

• CAS Number: 916850-37-8
• MDL Number: MFCD11045371
• PubChem SID: 162235235
• PubChem CID: 71310549

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

• Flash Point: 10 °C; 50 °F
• Refractive Index: n20/D 1.404

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• German water hazard class: 3
• Risk Statements: 10-11-23/24/25-36/37/38-39/23/24/25
• Safety Statements: 16-26-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301 + H311 + H331-H315-H319-H335-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Concentration: ~50% in methanol
• Impurities: ≤0.05% water
• Empirical Formula (Hill Notation): C10H18N2O3

DETAILS

Sigma Aldrich - 689157

Packaging
10, 100 g in poly bottle