triethyl(methyl)azanium methyl carbonate

• ChemBase ID: 140980
• Molecular Formular: C9H21NO3
• Molecular Mass: 191.26794
• Monoisotopic Mass: 191.15214354
• SMILES: CC[N+](C)(CC)CC.COC(=O)[O-]
• Canonical SMILES: CC[N+](CC)(CC)C.COC(=O)[O-]
• InChI: InChI=1S/C7H18N.C2H4O3/c1-5-8(4,6-2)7-3;1-5-2(3)4/h5-7H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
• InChIKey: VTQIDJHZYPEFBP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: triethyl(methyl)azanium methyl carbonate
• IUPAC Traditional name: triethyl(methyl)azanium methyl carbonate
• Synonyms: Methyltriethylammonium methyl carbonate; Triethylmethylammonium methyl carbonate solution; 甲基三乙基甲基碳酸铵; 三乙基甲基甲基碳酸铵 溶液

Database IDs

• CAS Number: 113840-08-7
• MDL Number: MFCD09265057
• PubChem SID: 24885091; 162235216
• PubChem CID: 11019667

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.9017432
• LogD (pH = 7.4): -2.9017432
• Log P: -2.9017432
• Molar Refractivity: 50.1475 cm^3
• Polarizability: 15.112125 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 134.6 °F; 57 °C
• Refractive Index: n20/D 1.407

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 20/21/22-39/23/24/25
• Safety Statements: 36/37
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302 + H312 + H332-H370
• GHS Precautionary statements: P260-P280-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-): ≤50 mg/kg; sulfate (SO42-): ≤10 mg/kg
• Empirical Formula (Hill Notation): C9H21NO3

DETAILS

Sigma Aldrich - 671053

Packaging
10, 100 g in poly bottle
Application
CBILS: A Revolutionary Tool for ionic liquid synthesis