1-Butyl-3-methylpyridinium Chloride - ≥98% , CAS No.125652-55-3

CAS: 125652-55-3 Cat. No.: B120506 Molecular Weight: 185.7 EC Number: 679-563-5

GRADE & PURITY ≥98%

Synonyms

Pyridinium, 1-butyl-3-methyl-, chloride | A890063 | PHCASOSWUQOQAG-UHFFFAOYSA-M | 3-METHYL-N-BUTYLPYRIDINIUM CHLORIDE | AS-66525 | 3-methyl-1-butylpyridinium chloride | SY060043 | 1-Butyl-3-methylpyridinium Chloride | 1-BUTYL-3-METHYLPYRIDIN-1-IUM CHLORID

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Pyridinium, 1-butyl-3-methyl-, chloride | A890063 | PHCASOSWUQOQAG-UHFFFAOYSA-M | 3-METHYL-N-BUTYLPYRIDINIUM CHLORIDE | AS-66525 | 3-methyl-1-butylpyridinium chloride | SY060043 | 1-Butyl-3-methylpyridinium Chloride | 1-BUTYL-3-METHYLPYRIDIN-1-IUM CHLORID

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488199756
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199756
• Canonical Smiles: CCCC[N+]1=CC=CC(=C1)C.[Cl-]
• IUPAC Name: 1-butyl-3-methylpyridin-1-ium;chloride
• InChIKey: PHCASOSWUQOQAG-UHFFFAOYSA-M
• INCHI: 1S/C10H16N.ClH/c1-3-4-7-11-8-5-6-10(2)9-11;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1
• Isomeric SMILES: CCCC[N+]1=CC=CC(=C1)C.[Cl-]
• Molecular Weight: 185.7
• Reaxy-Rn: 14215135
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14215135&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Methylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Methylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methylpyridines
• Alternative Parents: Pyridinium derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methylpyridine - Pyridinium - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
• 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
• Molecular Weight: 185.690 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 185.097 Da
• Monoisotopic Mass: 185.097 Da
• Topological Polar Surface Area: 3.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 101.000
• 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. Zhi-Wei Liu, Xin-An Zeng, Jun-Hu Cheng, De-Bao Liu, Rana Muhammad Aadil.  (2018)  The efficiency and comparison of novel techniques for cell wall disruption in astaxanthin extraction from Haematococcus pluvialis.  INTERNATIONAL JOURNAL OF FOOD SCIENCE AND TECHNOLOGY,  53  (9): (2212-2219).  [PMID:] [10.1111/ijfs.13810]

2. Zhuang Wang, Fan Zhang, Se Wang, Willie J.G.M. Peijnenburg.  (2017)  Assessment and prediction of joint algal toxicity of binary mixtures of graphene and ionic liquids.  CHEMOSPHERE,      [PMID:28728125] [10.1016/j.chemosphere.2017.07.035]