tributyl(methyl)azanium chloride

• ChemBase ID: 149565
• Molecular Formular: C13H30ClN
• Molecular Mass: 235.837
• Monoisotopic Mass: 235.20667765
• SMILES: CCCC[N+](C)(CCCC)CCCC.[Cl-]
• Canonical SMILES: CCCC[N+](CCCC)(CCCC)C.[Cl-]
• InChI: InChI=1S/C13H30N.ClH/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;/h5-13H2,1-4H3;1H/q+1;/p-1
• InChIKey: IPILPUZVTYHGIL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl(methyl)azanium chloride
• IUPAC Traditional name: tributyl(methyl)azanium chloride
• Synonyms: Methyltributylammonium chloride solution; Tributylmethylammonium chloride solution; Methyltributylammonium chloride; Tributylmethylammonium chloride; MTBAC; Tri-n-butylmethylammonium chloride; Methyltri-n-butylammonium chloride; N,N-Dibutyl-N-methylbutan-1-aminium chloride; 甲基三丁基氯化铵 溶液; 三丁基甲基氯化铵 溶液; 甲基三丁基氯化铵; 三丁基甲基氯化铵; 甲基三正丁基溴化铵

Database IDs

• CAS Number: 56375-79-2
• EC Number: 260-135-8
• MDL Number: MFCD00011847
• Beilstein Number: 6300212
• PubChem SID: 24886086; 24855292; 162243730
• PubChem CID: 91822

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: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -33°C
• Boiling Point: 152 °C; 84-85°C/101mm
• Density: 0.964; 0.964 g/mL at 25 °C
• Refractive Index: n20/D 1.4682
• Vapor Pressure: 7.9 mmHg ( 25 °C)

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P264-P305+P351+P338-P337+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (T); 95+%; Aliquat 175 (75% aq. soln.)
• Concentration: 75 wt. % in H2O
• Linear Formula: (CH3CH2CH2CH2)3N(Cl)CH3; CH3N[CH3(CH2)3]3Cl

DETAILS

Sigma Aldrich - 255165

Packaging
100, 500 g in poly bottle

Sigma Aldrich - 70444

Packaging
100, 500 g in poly bottle

REFERENCES

• Aliquat is a registered trademark of Cognis Corporation.
• Phase-transfer catalyst (see Appendix 2) with high water solubility, allowing clean separations from organic-soluble products prior to crystallization.