tributyl(methyl)azanium methyl carbonate

• ChemBase ID: 140995
• Molecular Formular: C15H33NO3
• Molecular Mass: 275.42742
• Monoisotopic Mass: 275.24604392
• SMILES: CCCC[N+](C)(CCCC)CCCC.COC(=O)[O-]
• Canonical SMILES: COC(=O)[O-].CCCC[N+](CCCC)(CCCC)C
• InChI: InChI=1S/C13H30N.C2H4O3/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-5-2(3)4/h5-13H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
• InChIKey: ZKWSMHMGQLTZGI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl(methyl)azanium methyl carbonate
• IUPAC Traditional name: tributyl(methyl)azanium methyl carbonate
• Synonyms: Methyltributylammonium methyl carbonate; Tributylmethylammonium methyl carbonate solution; 甲基三丁基甲基碳酸铵; 三丁基甲基甲基碳酸铵

Database IDs

• CAS Number: 274257-37-3
• MDL Number: MFCD09265058
• PubChem SID: 24885092; 162235231
• PubChem CID: 16218239

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -4.701068E-4
• LogD (pH = 7.4): -4.701068E-4
• Log P: -4.701068E-4
• Molar Refractivity: 77.5225 cm^3
• Polarizability: 26.193508 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 134.6 °F; 57 °C
• Refractive Index: n20/D 1.408

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)
• Empirical Formula (Hill Notation): C15H33NO3

DETAILS

Sigma Aldrich - 671177

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