Benzethonium chloride - UltraBio™, ≥99%(AT) , CAS No.121-54-0

CAS: 121-54-0 Cat. No.: B755706 Molecular Weight: 448.08 Beilstein Registry Number: 3898548 EC Number: 204-479-9

GRADE & PURITY UltraBio™, ≥99%(AT)

Storage

Room temperature

Shipped In

Normal

Overview

The benzethonium chloride is a well characterized skin irritant and rare sensitizer.

Application:

Benzethonium chloride has been used in a study to assess the minimum inhibitory concentrations of meticillin-resistant Staphylococcus aureus (MRSA) isolates from Malaysia. It has also been used in a study to prepare biocomposite films from sodium alginate and modified clay.

Specifications

Specifications & Purity

UltraBio™, ≥99%(AT)

Storage

Room temperature

Shipped In

Normal

Grade

UltraBio™

Purity

≥99%(AT)

Names and Identifiers

• PH: 5.5-7.5 (25 °C, 0.1 M in H 2 O)
• Canonical Smiles: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]
• IUPAC Name: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;chloride
• InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M
• INCHI: 1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1
• Isomeric SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]
• WGK Germany: 1
• Molecular Weight: 448.08
• Beilstein: 3898548
• Reaxy-Rn: 3898548
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3898548&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Phenylmethylamines Phenoxy compounds Phenol ethers Benzylamines Aralkylamines Alkyl aryl ethers Tetraalkylammonium salts Dialkyl ethers Organopnictogen compounds Organic zwitterions Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Phenoxy compound - Benzylamine - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Tetraalkylammonium salt - Quaternary ammonium salt - Dialkyl ether - Ether - Organic chloride salt - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• External Descriptors: chloride salt - quaternary ammonium salt - aromatic ether

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: H 2 O: 0.1 M at 20 °C, clear, colorless
• Melt Point(°C): 159-165 °C
• Molecular Weight: 448.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 12
• Exact Mass: 447.29 Da
• Monoisotopic Mass: 447.29 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 466.000
• 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. Wang Hao, Zhuang Hui, Tang Wenjing, Zhu Jun, Zhu Wei, Jiang Lingxiang.  (2024)  Coacervate-pore complexes for selective molecular transport and dynamic reconfiguration.  Nature Communications,  15  (1): (1-14).  [PMID:39567561] [10.1038/s41467-024-54510-9]

2. Yanxi Li, Mengjie Ren, Huan Yan, Lan Luo, Xin Fang, Li He, Wenyi Kang, Mingyi Wu, Haiyang Liu.  (2024)  Purification, structural characterization, and immunomodulatory activity of two polysaccharides from Portulaca oleracea L..  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:38428780] [10.1016/j.ijbiomac.2024.130508]

3. Qiong Li, Shuaishuai Ma, Qiuyue Ge, Xinyuan Wu, Yu Liu, Xiang Tu, Liwu Zhang, Hongbo Fu.  (2024)  Surface Nitrate Enrichment and Enhanced HONO Production from Ionic Surfactant Aggregation at the Aqueous-Air Interface.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:39636578] [10.1021/acs.est.4c05967]

4. R. X. Niu, J. Y. He, B. Long, D. Q. Wang, H. Song, C. Wang, G. M. Qu.  (2018)  Adsorption, wetting, foaming, and emulsification properties of mixtures of nonylphenol dodecyl sulfonate based on linear alpha-olefin and heavy alkyl benzene sulfonate.  JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY,      [PMID:] [10.1080/01932691.2017.1383267]

5. Ruixia Niu, Chao Wang, Hua Song, Lingzhi Liao, Jingling Wang, Weidong Ren.  (2016)  Synthesis and Characterization of Novel Aryl Alkyl Sulfonates Based on Nonylphenol.  JOURNAL OF SURFACTANTS AND DETERGENTS,  19  (3): (567-572).  [PMID:] [10.1007/s11743-016-1803-1]

6. Yuxin Wu, Qi He, Heng Zhang, Xiaolin Meng, Yuanyuan Min, Yi Wang, Xiaohu Wu, Pu Zhang, Yanyun Ma, Yiqun Zheng.  (2025)  Enhancing near-infrared photothermal activity through precise in-plane interface engineering in CuS–Au and CuS@Au ultrathin nanoplates for combating multidrug-resistant bacteria.  Journal of Materials Chemistry C,      [PMID:] [10.1039/D4TC05272B]

7. Xiuli Zhang, Jiahui Liu, Tongyu Zhan, Hang Yu, Qiao Ma.  (2025)  Environmental concentrations of benzalkonium chloride promote the horizontal transfer of extracellular antibiotic resistance genes via natural transformation.  PROCESS SAFETY AND ENVIRONMENTAL PROTECTION,      [PMID:] [10.1016/j.psep.2025.108003]

8. Lin Li, Kaiyun Yang, Zhan Ding, Chang Liu.  (2026)  Study on the selective flotation performance and mechanism of reverse flotation of spodumene from quartz using a novel benzethonium chloride collector.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2026.140157]