Butyrylcholine Iodide - ≥99% , CAS No.2494-56-6

CAS: 2494-56-6 Cat. No.: B770284 Molecular Weight: 301.17 EC Number: 219-666-0 PubChem CID: 17232

GRADE & PURITY ≥99%

Synonyms

2-Butanoyloxyethyl-Trimethylazanium Iodide | Trimethyl-[2-(1-Oxobutoxy)Ethyl]Ammonium Iodide | 2-butanoyloxyethyl(trimethyl)azanium,iodide | 2-(Butyryloxy)-N,N,N-trimethylethanaminium iodide | Ethanaminium, N,N,N-trimethyl-2-(1-oxobutoxy)-, iodide (1:1) |

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-Butanoyloxyethyl-Trimethylazanium Iodide | Trimethyl-[2-(1-Oxobutoxy)Ethyl]Ammonium Iodide | 2-butanoyloxyethyl(trimethyl)azanium, iodide | 2-(Butyryloxy)-N, N, N-trimethylethanaminium iodide | Ethanaminium, N, N, N-trimethyl-2-(1-oxobutoxy)-, iodide (1:1) |

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCCC(=O)OCC[N+](C)(C)C.[I-]
• IUPAC Name: 2-butanoyloxyethyl(trimethyl)azanium;iodide
• InChIKey: GALNBQVDMJRFGJ-UHFFFAOYSA-M
• INCHI: 1S/C9H20NO2.HI/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
• Isomeric SMILES: CCCC(=O)OCC[N+](C)(C)C.[I-]
• PubChem CID: 17232
• Molecular Weight: 301.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts
        • Level5 Cholines
          • Level6 Acyl cholines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Cholines
• Direct Parent: Acyl cholines
• Alternative Parents: Fatty acid esters Tetraalkylammonium salts Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Organic iodide salts Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyl choline - Fatty acid ester - Fatty acyl - Tetraalkylammonium salt - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic salt - Organooxygen compound - Organic iodide salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH.
• 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: light sensitive；Moisture sensitive
• Molecular Weight: 301.170 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 301.054 Da
• Monoisotopic Mass: 301.054 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 138.000
• 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

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