Methyltri-n-octylammonium Hydrogen Sulfate - ≥97%(T) , CAS No.59158-14-4

CAS: 59158-14-4 Cat. No.: M158385 Molecular Weight: 465.78 EC Number: 628-436-2

GRADE & PURITY ≥97%(T)

Synonyms

HY-W099641 | AC-31014 | Q27292693 | FT-0698654 | Methyltri-n-octylammonium Hydrogen Sulfate | C25H55NO4S | F20559 | Methyltrioctylammonium hydrogen sulfate, >=95.0% (T) | SY008961 | Methyltricaprylylammonium bisulfate | WK5C0BIA55 | methyltrioctylammonium

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Catalyst for epoxidizing olefins with H2O2 in the absence of halogens
Phase transfer catalyst used with sodium tungstate dihydrate for greener oxidation under Noyori's conditions.

Specifications

Synonyms

HY-W099641 | AC-31014 | Q27292693 | FT-0698654 | Methyltri-n-octylammonium Hydrogen Sulfate | C25H55NO4S | F20559 | Methyltrioctylammonium hydrogen sulfate, >=95.0% (T) | SY008961 | Methyltricaprylylammonium bisulfate | WK5C0BIA55 | methyltrioctylammonium

Specifications & Purity

≥97%(T)

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%(T)

Names and Identifiers

• Pubchem Sid: 504765759
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765759
• Canonical Smiles: CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.OS(=O)(=O)[O-]
• IUPAC Name: hydrogen sulfate;methyl(trioctyl)azanium
• InChIKey: MWSPFHZPVVWJCO-UHFFFAOYSA-M
• INCHI: 1S/C25H54N.H2O4S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-5(2,3)4/h5-25H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
• Isomeric SMILES: CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.OS(=O)(=O)[O-]
• Molecular Weight: 465.78
• Reaxy-Rn: 7613669
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7613669&ln=

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

• Solubility: Soluble in Ethanol
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 61-65°C
• Molecular Weight: 465.800 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 21
• Exact Mass: 465.385 Da
• Monoisotopic Mass: 465.385 Da
• Topological Polar Surface Area: 85.800 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 296.000
• 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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