Didecyldimethylammonium bromide - 80% in ETOH , CAS No.2390-68-3

CAS: 2390-68-3 Cat. No.: D140115 Molecular Weight: 406.54 Beilstein Registry Number: 6492993 EC Number: 219-234-1

GRADE & PURITY 80% in ETOH

Synonyms

DDAB | UNII-72L098XL5Y | DIMETHYLDICAPRYLAMMONIUM BROMIDE | Q27266076 | BROMOSEPT | MFCD00012194 | NCGC00166066-01 | DDAB | N-Decyl-N,N-dimethyldecan-1-aminium bromide | HY-W127652 | D2363 | Didecyldimethylammonium bromide | DTXSID9046528 | FT-0624753 | 7

Storage

Room temperature

Shipped In

Normal

Overview

Didecyldimethylammonium bromide, or DDAB, is an efficient phase-transfer catalyst useful in many organic reactions. DDAB is highly lipophillic, making it useful in many organic transformations such as isomerization, esterification, and alkylation among others.
A lipophillic phase-transfer catalyst

Specifications

Synonyms

DDAB | UNII-72L098XL5Y | DIMETHYLDICAPRYLAMMONIUM BROMIDE | Q27266076 | BROMOSEPT | MFCD00012194 | NCGC00166066-01 | DDAB | N-Decyl-N, N-dimethyldecan-1-aminium bromide | HY-W127652 | D2363 | Didecyldimethylammonium bromide | DTXSID9046528 | FT-0624753 | 7

Specifications & Purity

80% in ETOH

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Br-]
• IUPAC Name: didecyl(dimethyl)azanium;bromide
• InChIKey: UMGXUWVIJIQANV-UHFFFAOYSA-M
• INCHI: 1S/C22H48N.BrH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;/h5-22H2,1-4H3;1H/q+1;/p-1
• Isomeric SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Br-]
• WGK Germany: 3
• RTECS: Xi
• Molecular Weight: 406.54
• Beilstein: 6492993
• Reaxy-Rn: 6492993
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6492993&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 bromide salts Hydrocarbon derivatives Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetraalkylammonium salt - Organopnictogen compound - Hydrocarbon derivative - Organic bromide 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: 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Hygroscopic
• Melt Point(°C): 149-151 °C
• Molecular Weight: 406.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 18
• Exact Mass: 405.297 Da
• Monoisotopic Mass: 405.297 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 200.000
• 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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