tetrapentylazanium bromide

• ChemBase ID: 145782
• Molecular Formular: C20H44BrN
• Molecular Mass: 378.47406
• Monoisotopic Mass: 377.26571241
• SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCCC.[Br-]
• Canonical SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCCC.[Br-]
• InChI: InChI=1S/C20H44N.BrH/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;/h5-20H2,1-4H3;1H/q+1;/p-1
• InChIKey: SPALIFXDWQTXKS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrapentylazanium bromide
• IUPAC Traditional name: tetrapentylammonium bromide
• Synonyms: Tetrapentylammonium bromide; 四戊基溴化铵

Database IDs

• CAS Number: 866-97-7
• EC Number: 212-756-0
• MDL Number: MFCD00011856
• Beilstein Number: 3658171
• PubChem SID: 24854524; 24889033; 24889031; 162239984
• PubChem CID: 70086

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1017036
• LogD (pH = 7.4): 3.1017036
• Log P: 3.1017036
• Molar Refractivity: 109.8001 cm^3
• Polarizability: 39.122406 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-101 °C(lit.); 99-102 °C
• Absorption Wavelength: λ: 240 nm Amax: 0.04; λ: 250 nm Amax: 0.03; λ: 260 nm Amax: 0.02; λ: 500 nm Amax: 0.02

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; ≥99.0% (AT)
• Grade: for ion pair chromatography; purum
• Suitability: corresponds to standard for filter test
• λ: 10 % in methanol
• Linear Formula: [CH3(CH2)4]4N(Br)

DETAILS

Sigma Aldrich - 241970

Packaging
25 g in poly bottle

Sigma Aldrich - 87997

Other Notes
Additive used in ion-pair chromatography1; Induces longer retention times than does the tetrabutyl homologue2