Tricaprylylmethylammonium chloride(R=C8-C10) - ≥90% , CAS No.63393-96-4

CAS: 63393-96-4 Cat. No.: A101026 Molecular Weight: 404.16 Beilstein Registry Number: 4039255 EC Number: 264-120-7

GRADE & PURITY ≥90%

Synonyms

TOM-ACL | EINECS 225-896-2 | SCHEMBL108549 | Tricaprylylmethylammonium chloride | XKBGEWXEAPTVCK-UHFFFAOYSA-M | Aliquat(R) 336 | aliquat-336 | AMMONIUM, METHYLTRIOCTYL-, CHLORIDE | methyltrioctylazanium chloride | trioctyl methylammonium chloride | 1-Octa

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

TOM-ACL | EINECS 225-896-2 | SCHEMBL108549 | Tricaprylylmethylammonium chloride | XKBGEWXEAPTVCK-UHFFFAOYSA-M | Aliquat(R) 336 | aliquat-336 | AMMONIUM, METHYLTRIOCTYL-, CHLORIDE | methyltrioctylazanium chloride | trioctyl methylammonium chloride | 1-Octa

Specifications & Purity

≥90%

Storage

Room temperature

Shipped In

Normal

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-]
• IUPAC Name: methyl(trioctyl)azanium;chloride
• InChIKey: XKBGEWXEAPTVCK-UHFFFAOYSA-M
• INCHI: 1S/C25H54N.ClH/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;/h5-25H2,1-4H3;1H/q+1;/p-1
• Isomeric SMILES: CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-]
• WGK Germany: 3
• RTECS: UZ2997500
• UN Number: 2810
• Molecular Weight: 404.16
• Beilstein: 4039255
• Reaxy-Rn: 4039255
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4039255&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 chloride salts Hydrocarbon derivatives Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetraalkylammonium salt - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - 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: organic chloride salt - quaternary ammonium salt

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: Solubility in water: Practically Insoluble; Degree of Solubility in water: 10 g/l 20 °C
• Sensitivity: moisture sensitive
• Flash Point(°F): 170.6 °F
• Flash Point(°C): 132 °C
• Molecular Weight: 404.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 21
• Exact Mass: 403.394 Da
• Monoisotopic Mass: 403.394 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 220.000
• 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

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