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

• ChemBase ID: 140998
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: CCC[n+]1ccn(c1)C.COC(=O)[O-]
• Canonical SMILES: COC(=O)[O-].CCC[n+]1ccn(c1)C
• InChI: InChI=1S/C7H13N2.C2H4O3/c1-3-4-9-6-5-8(2)7-9;1-5-2(3)4/h5-7H,3-4H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
• InChIKey: ABSPGMJUOBVQMZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-propyl-1H-imidazol-3-ium methyl carbonate
• IUPAC Traditional name: 3-methyl-1-propylimidazol-1-ium methyl carbonate
• Synonyms: PMIM MeOCO2; 1-Methyl-3-propylimidazolium methyl carbonate solution; 1-甲基-3-丙基咪唑甲基碳酸酯 溶液

Database IDs

• MDL Number: MFCD11045363
• PubChem SID: 162235234
• PubChem CID: 57369984

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.5905461
• LogD (pH = 7.4): -2.5905461
• Log P: -2.5905461
• Molar Refractivity: 38.1253 cm^3
• Polarizability: 14.598796 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 26 °C; 78.8 °F
• Refractive Index: n20/D 1.406

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: ≤0.05% water
• Antion Traces: bromide (Br-): ≤10 mg/kg; chloride (Cl-): ≤10 mg/kg; fluoride (F-): ≤10 mg/kg; nitrate (NO3-): ≤10 mg/kg; phosphate (PO43-): ≤10 mg/kg; sulfate (SO42-): ≤10 mg/kg
• Empirical Formula (Hill Notation): C9H16N2O3

DETAILS

Sigma Aldrich - 688940

Packaging
10, 100 g in poly bottle