N-methylhex-5-en-1-amine 4-methylbenzenesulfonate - ≥95% , CAS No.1108656-90-1

CAS: 1108656-90-1 Cat. No.: N1039850 PubChem CID: 46737741

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.CNCCCCC=C
• IUPAC Name: 4-methylbenzenesulfonic acid;N-methylhex-5-en-1-amine
• InChIKey: RQCUDAFMSJKYFW-UHFFFAOYSA-N
• INCHI: 1S/C7H15N.C7H8O3S/c1-3-4-5-6-7-8-2;1-6-2-4-7(5-3-6)11(8,9)10/h3,8H,1,4-7H2,2H3;2-5H,1H3,(H,8,9,10)
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CNCCCCC=C
• Alternate CAS: 1108656-90-1
• PubChem CID: 46737741

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Methylbenzenesulfonates
• Alternative Parents: Tosyl compounds Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Dialkylamines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Toluene - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Secondary aliphatic amine - Secondary amine - Amine - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
• 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

• Molecular Weight: 285.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 285.14 Da
• Monoisotopic Mass: 285.14 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 257.000
• 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