hexadecyltrimethylammonium toluene-p-sulphonate - ≥98% , CAS No.138-32-9

CAS: 138-32-9 Cat. No.: H132767 Molecular Weight: 455.74 Beilstein Registry Number: 5470332 EC Number: 205-324-8

GRADE & PURITY ≥98%

Synonyms

N,N,N-Trimethylhexadecan-1-aminium 4-methylbenzenesulfonate | cetats | CETYLTRIMETHYLAMMONIUM 4-TOLUENESULFONATE | DTXSID90190141 | TRIMETHYLCETYLAMMONIUM-P-TOLUOLSULFONAT | CETYLTRIMETHYLAMMONIUM P-TOLUENESULFONATE [WHO-DD] | EINECS 205-324-8 | CETYLTRIM

Storage

Room temperature

Shipped In

Normal

Overview

Hexadecyltrimethylammonium p-toluenesulfonate is a catatonic surfactant capable of forming wormlike micelles.
Hexadecyltrimethylammonium p-toluenesulfonate has been used in a study to develop a silica grafted polydentate copper (II) complex.It has also been used in a study to investigate the dispersibility and bundle defoliation of single-walled carbon nanotubes.

Specifications

Synonyms

N, N, N-Trimethylhexadecan-1-aminium 4-methylbenzenesulfonate | cetats | CETYLTRIMETHYLAMMONIUM 4-TOLUENESULFONATE | DTXSID90190141 | TRIMETHYLCETYLAMMONIUM-P-TOLUOLSULFONAT | CETYLTRIMETHYLAMMONIUM P-TOLUENESULFONATE [WHO-DD] | EINECS 205-324-8 | CETYLTRIM

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCC[N+](C)(C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]
• IUPAC Name: hexadecyl(trimethyl)azanium;4-methylbenzenesulfonate
• InChIKey: MZMRZONIDDFOGF-UHFFFAOYSA-M
• INCHI: 1S/C19H42N.C7H8O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-19H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• Isomeric SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]
• WGK Germany: 3
• Molecular Weight: 455.74
• Beilstein: 5470332
• Reaxy-Rn: 5470332
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5470332&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Methylbenzenesulfonates
• Alternative Parents: Tosyl compounds Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Tetraalkylammonium salts Sulfonyls Organosulfonic acids Organic oxides Hydrocarbon derivatives Amines Organic cations
• Molecular Framework: Not available
• Substituents: P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Toluene - Quaternary ammonium salt - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Tetraalkylammonium salt - Organonitrogen compound - Organic nitrogen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Amine - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
• 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): 245-250°C
• Molecular Weight: 455.700 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 15
• Exact Mass: 455.343 Da
• Monoisotopic Mass: 455.343 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 374.000
• 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. Qin-ying Li, Xu Yu, Xi Li, Li-na Bao, Yu Zhang, Min-Jie Xie, Ming Jiang, Ya Qian Wang, Kun Huang, Li Xu.  (2023)  Silicon–Carbon Dots-Loaded Mesoporous Silica Nanocomposites (mSiO2@SiCDs): An Efficient Dual Inhibitor of Cu2+-Mediated Oxidative Stress and Aβ Aggregation for Alzheimer’s Disease.  ACS Applied Materials & Interfaces,      [PMID:37962427] [10.1021/acsami.3c10053]

2. Xuan Zhang, Hui-Min Cui, Yu Gao, Zhi-Wei Yan, Xi Yan, Yan Chen, Xiao-Jing Guo, Wan-Zhong Lang.  (2023)  Surfactant-induced intervention in interfacial polymerization to develop highly-selective thin-film composite membrane for forward osmosis process.  DESALINATION,      [PMID:] [10.1016/j.desal.2023.116617]

3. Qiangtao Zhu, Dongyu Pan, Yangyi Sun, Dongming Qi.  (2022)  Controllable Microemulsion Synthesis of Hybrid TiO2–SiO2 Hollow Spheres and Au-Doped Hollow Spheres with Enhanced Photocatalytic Activity.  LANGMUIR,      [PMID:35290732] [10.1021/acs.langmuir.1c03484]

4. Fangman Chen, Fangnan Xiao, Weibing Zhang, Chentao Lin, Yunkun Wu.  (2018)  Highly Stable and NIR Luminescent Ru–LPMSN Hybrid Materials for Sensitive Detection of Cu2+ in Vivo.  ACS Applied Materials & Interfaces,      [PMID:30035532] [10.1021/acsami.8b08887]

5. Lei Li, Yulin Xie, Junrong Wang, Qianqian Sun, Minghong Gao, Chunxia Li.  (2024)  Biofilm microenvironment-activated multimodal therapy nanoplatform for effective anti-bacterial treatment and wound healing.  Acta Biomaterialia,      [PMID:38849021] [10.1016/j.actbio.2024.06.002]

6. Yan Wang, Jiaqi Lu, Menghui Wan, Yanbao Zhao.  (2024)  Fabrication of acorn-shaped Janus C-SiO2 carrier and their application in DOX release.  JOURNAL OF DRUG DELIVERY SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.jddst.2024.106137]