Tetrahexylammonium bromide - ≥99% , CAS No.4328-13-6

CAS: 4328-13-6 Cat. No.: T113716 Molecular Weight: 434.58 Beilstein Registry Number: 3637302 EC Number: 224-363-1

GRADE & PURITY ≥99%

Synonyms

DTXSID50884059 | AKOS015833006 | tetrahexylazanium bromide | D70474 | 1-Hexanaminium, N,N,N-trihexyl-, bromide | C24H52BrN | 1-Hexanaminium, N,N,N-trihexyl-, bromide (1:1) | AS-58722 | SCHEMBL82322 | Tetrahexylammonium bromide | EINECS 224-363-1 | HY-W010

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Tetrahexylammonium bromide can be used:

· As a hydrogen bond acceptor in the preparation of deep eutectic solvents which can be used for desulfurization and denitrogenation from n-heptane.

· To produce aqueous biphasic system for the heavy metal ions preconcentration.

· As a phase transfer salt to fabricate an optical chemical gas-sensor.

Specifications

Synonyms

DTXSID50884059 | AKOS015833006 | tetrahexylazanium bromide | D70474 | 1-Hexanaminium, N, N, N-trihexyl-, bromide | C24H52BrN | 1-Hexanaminium, N, N, N-trihexyl-, bromide (1:1) | AS-58722 | SCHEMBL82322 | Tetrahexylammonium bromide | EINECS 224-363-1 | HY-W010

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Br-]
• IUPAC Name: tetrahexylazanium;bromide
• InChIKey: SYZCZDCAEVUSPM-UHFFFAOYSA-M
• INCHI: 1S/C24H52N.BrH/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;/h5-24H2,1-4H3;1H/q+1;/p-1
• Isomeric SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Br-]
• WGK Germany: 3
• Alternate CAS: 20256-54-6
• Molecular Weight: 434.58
• Beilstein: 3637302

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetraalkylammonium salts
• Alternative Parents: Organopnictogen compounds Organic bromide salts Hydrocarbon derivatives Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetraalkylammonium salt - Organopnictogen compound - Hydrocarbon derivative - Organic bromide salt - Organic salt - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Solubility in Methanol almost transparency
• Sensitivity: Hygroscopic.
• Melt Point(°C): 98-100°C
• Molecular Weight: 434.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 20
• Exact Mass: 433.328 Da
• Monoisotopic Mass: 433.328 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 195.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

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2. Binwang Yang, Zhixiong Ye, Feiyu Lu, Jianna Yu, Jiaxu Liu, Xiuqing Zheng, Cheng Wang, Lian Duan, Zhijian Yang, Guoxing Jing, Wen Liu, Wenshan Li, Wenjie Liu.  (2024)  High Resolving Power Electrospray Ionization Ion Mobility Spectrometer Based on Fourier Deconvolution Multiplexing.  ANALYTICAL CHEMISTRY,      [PMID:39413295] [10.1021/acs.analchem.4c04549]

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