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

• ChemBase ID: 135648
• Molecular Formular: C8H14N2O3
• Molecular Mass: 186.20836
• Monoisotopic Mass: 186.10044232
• SMILES: CCn1cc[n+](c1)C.COC(=O)[O-]
• Canonical SMILES: CCn1cc[n+](c1)C.COC(=O)[O-]
• InChI: InChI=1S/C6H11N2.C2H4O3/c1-3-8-5-4-7(2)6-8;1-5-2(3)4/h4-6H,3H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
• InChIKey: RJTZIWVIEAEYBG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-1H-imidazol-3-ium methyl carbonate
• IUPAC Traditional name: 1-ethyl-3-methylimidazolium methyl carbonate
• Synonyms: EMIM MeOCO2; 1-Ethyl-3-methyl-imidazolium methyl carbonate solution; 1-乙基-3-甲基咪唑甲基碳酸盐 溶液

Database IDs

• CAS Number: 251102-25-7
• MDL Number: MFCD11045367
• PubChem SID: 162229921
• PubChem CID: 12104947

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.1130686
• LogD (pH = 7.4): -3.1130686
• Log P: -3.1130686
• Molar Refractivity: 33.6013 cm^3
• Polarizability: 12.75589 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 26 °C; 78.8 °F

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 10-23/24/25-36/37/38-39/23/24/25
• Safety Statements: 26-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301 + H311 + H331-H315-H319-H335-H370
• GHS Precautionary statements: 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: ≤0.1% water
• Empirical Formula (Hill Notation): C8H14N2O3