methyltrinonylazanium methyltrioctylazanium tris(decyl)(methyl)azanium trichloride

• ChemBase ID: 151028
• Molecular Formular: C84H180Cl3N3
• Molecular Mass: 1338.7071
• Monoisotopic Mass: 1336.32428582
• SMILES: CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCCCCCCCCC.CCCCCCCCC[N+](C)(CCCCCCCCC)CCCCCCCCC.CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-].[Cl-].[Cl-]
• Canonical SMILES: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)C.CCCCCCCCC[N+](CCCCCCCCC)(CCCCCCCCC)C.CCCCCCCCCC[N+](CCCCCCCCCC)(CCCCCCCCCC)C.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C31H66N.C28H60N.C25H54N.3ClH/c1-5-8-11-14-17-20-23-26-29-32(4,30-27-24-21-18-15-12-9-6-2)31-28-25-22-19-16-13-10-7-3;1-5-8-11-14-17-20-23-26-29(4,27-24-21-18-15-12-9-6-2)28-25-22-19-16-13-10-7-3;1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;;;/h5-31H2,1-4H3;5-28H2,1-4H3;5-25H2,1-4H3;3*1H/q3*+1;;;/p-3
• InChIKey: RMQKQYWUFZNCMA-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: methyltrinonylazanium methyltrioctylazanium tris(decyl)(methyl)azanium trichloride
• IUPAC Traditional name: methyltrinonylazanium trioctylmethylammonium tris(decyl)(methyl)azanium trichloride
• Synonyms: Methyltrialkyl(C8-C10)ammonium chloride; Adogen® 464; 甲基三烷基(C8-C10)氯化铵

Database IDs

• CAS Number: 72749-59-8
• MDL Number: MFCD00132827
• PubChem SID: 162245187; 24888427
• PubChem CID: 16218603

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.001766
• LogD (pH = 7.4): 8.001766
• Log P: 8.001766
• Molar Refractivity: 160.3405 cm^3
• Polarizability: 59.43959 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 72
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 109.4 °F; 43 °C
• Density: 0.898 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4665(lit.)
• Vapor Pressure: 33 mmHg ( 20 °C)
• Vapor Density: >1 (vs air)

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-34-50/53-67
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS02; GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• Explode Limits: 12 %
• GHS Hazard statements: H226-H301-H314-H410
• GHS Precautionary statements: P273-P280-P301 + P310-P305 + P351 + P338-P310-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 3

DETAILS

Sigma Aldrich - 856576

Packaging
100, 500 mL in poly bottle
Application
Common phase transfer catalyst.1 Used to extract metal ions for spectrophotometric determinations.2,3
Legal Information
Adogen is a registered trademark of Evonik Goldschmidt Corporation