Hexadecyltrimethylammonium hydroxide solution - ~25% in methanol (T) , CAS No.505-86-2

CAS: 505-86-2 Cat. No.: H477408 Molecular Weight: 301.55 EC Number: 208-022-4

GRADE & PURITY ~25% in methanol (T)

Synonyms

8Q7D6895LV | Cetyltrimethylammonium Hydroxide | cetyl-trimethylammonium hydroxide | EINECS 208-022-4 | H0974 | SCHEMBL112145 | D91029 | hexadecyl(trimethyl)azanium;hydroxide | trimethylhexadecylammonium hydroxide | AKOS027382836 | 1-Hexadecanaminium, N,N,

Storage

Room temperature

Overview

Description

Hexadecyltrimethylammonium hydroxide solution is a commonly used phase transfer agent and surfactant solution employed in the synthesis of a variety of mesoporous materials, micelle complexes and transition-metal oxides.

Specifications

Synonyms

8Q7D6895LV | Cetyltrimethylammonium Hydroxide | cetyl-trimethylammonium hydroxide | EINECS 208-022-4 | H0974 | SCHEMBL112145 | D91029 | hexadecyl(trimethyl)azanium;hydroxide | trimethylhexadecylammonium hydroxide | AKOS027382836 | 1-Hexadecanaminium, N, N,

Specifications & Purity

~25% in methanol (T)

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCC[N+](C)(C)C.[OH-]
• IUPAC Name: hexadecyl(trimethyl)azanium;hydroxide
• InChIKey: WJLUBOLDZCQZEV-UHFFFAOYSA-M
• INCHI: 1S/C19H42N.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H2/q+1;/p-1
• Isomeric SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C.[OH-]
• Molecular Weight: 301.55
• Reaxy-Rn: 3723055
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3723055&ln=

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 salts Organic oxoanionic compounds Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetraalkylammonium salt - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organic hydroxide - 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

• Refractive Index: n20/D 1.351
• Flash Point(°C): 11 °C
• Molecular Weight: 301.600 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 15
• Exact Mass: 301.334 Da
• Monoisotopic Mass: 301.334 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 181.000
• 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

1. Zhang Hanyuan, Xu Jianxiang, Zhang Xu, Wang Teng, Zhou Dairan, Shu Wei, Zhao Tingting, Fang Weijun.  (2022)  One-Pot Synthesis of Ag/Quaternary Ammonium Salt Co-Decorated Mesoporous Silica Nanoparticles for Synergistic Treatment of Cancer and Bacterial Infections.  Frontiers in Bioengineering and Biotechnology,      [PMID:35928953] [10.3389/fbioe.2022.875317]

2. Siqin Jia, Qiguan Wang, Jian Chen, Sumin Wang.  (2021)  High-active nanoplates of nitrogen-doped carbon@Mo2C as efficient catalysts in water splitting.  SYNTHETIC METALS,      [PMID:] [10.1016/j.synthmet.2021.116847]

3. Junyao Shen, Xinyi Gao, Wenze Guo, Jie Jiang, Jin-Jin Li, Ling Zhao, Zhenhao Xi, Weikang Yuan.  (2024)  Mechanism Study on Synthesis of Biobased Polycarbonate from Diphenyl Carbonate and Isosorbide with Metal-Free Catalysts by Identifying Reactivity of endo-OH and exo-OH.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.4c00310]