Tetrahexylammonium hydrogensulfate - ≥98%(T) , CAS No.32503-34-7

CAS: 32503-34-7 Cat. No.: T396997 Molecular Weight: 451.75 Beilstein Registry Number: 4629729 EC Number: 251-069-0 PubChem CID: 11015848

GRADE & PURITY ≥98%(T)

Synonyms

Tetrahexylammonium hydrogen sulfate | Tetra-n-Hexylammonium Hydrogen Sulfate

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Overview

General Description 

Lipophilic phase transfer catalyst. Most efficient catalyst in ruthenium-catalyzed reactions 

Application 

Tetrahexylammonium hydrogensulfate can be used as a phase-transfer agent to facilitate certain organic reactions in a two-liquid phase system. For example: Epoxidation of α,β-unsaturated ketones in a biphasic dichloromethane/water mixture using sodium perborate. Transfer hydrogenolysis of aryl bromides by aqueous sodium formate catalyzed by palladium-triphenylphospine. Carbonylation of benzylic and allylic bromides to synthesize carboxylic esters.

Specifications

Synonyms

Tetrahexylammonium hydrogen sulfate | Tetra-n-Hexylammonium Hydrogen Sulfate

Specifications & Purity

≥98%(T)

Storage

Room temperature, Argon charged, Desiccated

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Canonical Smiles: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.OS(=O)(=O)[O-]
• IUPAC Name: hydrogen sulfate;tetrahexylazanium
• InChIKey: RULHPTADXJPDSN-UHFFFAOYSA-M
• INCHI: 1S/C24H52N.H2O4S/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;1-5(2,3)4/h5-24H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
• Isomeric SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.OS(=O)(=O)[O-]
• WGK Germany: 3
• PubChem CID: 11015848
• Molecular Weight: 451.75
• Beilstein: 4629729

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfuric acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic sulfuric acids and derivatives
• Alternative Parents: Tetraalkylammonium salts Organic salts Organic oxides Hydrocarbon derivatives Amines Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetraalkylammonium salt - Quaternary ammonium salt - Organic sulfuric acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Amine - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic sulfuric acids and derivatives. These are organic compounds containing the sulfuric acid or a derivative thereof.
• 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

• Sensitivity: Hygroscopic
• Melt Point(°C): 96-103°C
• Molecular Weight: 451.700 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 20
• Exact Mass: 451.37 Da
• Monoisotopic Mass: 451.37 Da
• Topological Polar Surface Area: 85.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 271.000
• 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

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