1-butyl-1-methylpyrrolidin-1-ium methyl carbonate

• ChemBase ID: 141198
• Molecular Formular: C11H23NO3
• Molecular Mass: 217.30522
• Monoisotopic Mass: 217.1677936
• SMILES: CCCC[N+]1(CCCC1)C.COC(=O)[O-]
• Canonical SMILES: COC(=O)[O-].CCCC[N+]1(C)CCCC1
• InChI: InChI=1S/C9H20N.C2H4O3/c1-3-4-7-10(2)8-5-6-9-10;1-5-2(3)4/h3-9H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
• InChIKey: JFACAAAJNPXLSG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-1-methylpyrrolidin-1-ium methyl carbonate
• IUPAC Traditional name: 1-butyl-1-methylpyrrolidin-1-ium methyl carbonate
• Synonyms: 1-Butyl-1-methylpyrrolidinium methyl carbonate solution; 1-丁基-1-甲基吡咯烷碳酸甲酯 溶液

Database IDs

• MDL Number: MFCD09265066
• PubChem SID: 162235433; 24885117
• PubChem CID: 16218248

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.2424707
• LogD (pH = 7.4): -2.2424707
• Log P: -2.2424707
• Molar Refractivity: 57.3163 cm^3
• Polarizability: 18.064388 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 120.2 °F; 49 °C
• Refractive Index: n20/D 1.410

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22-36/37/38-39/23/24/25
• Safety Statements: 26-36/37
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302 + H312 + H332-H315-H319-H335-H370
• GHS Precautionary statements: P260-P280-P305 + P351 + P338-P307 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Concentration: ~50% in methanol: water (2:3)
• 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): C11H23NO3

DETAILS

Sigma Aldrich - 672386

Packaging
10, 100 g in glass bottle
Application
A href="http://www.sigmaaldrich.com/chemistry/chemical-synthesis/technology-spotlights/cbils.html">CBILS: A Revolutionary Tool for ionic liquid synthesis