4-(3,4-Dimethyl-phenylamino)-butan-1-ol - ≥97% , CAS No.327070-54-2

CAS: 327070-54-2 Cat. No.: D1038730 Peso molecular: 193.280

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1)NCCCCO)C
• IUPAC Name: 4-(3,4-dimethylanilino)butan-1-ol
• InChIKey: NDWXIMPEMFEDEB-UHFFFAOYSA-N
• INCHI: 1S/C12H19NO/c1-10-5-6-12(9-11(10)2)13-7-3-4-8-14/h5-6,9,13-14H,3-4,7-8H2,1-2H3
• Peso molecular: 193.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Xylenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: o-Xylenes
• Alternative Parents: Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Alkanolamines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Phenylalkylamine - O-xylene - Secondary aliphatic/aromatic amine - Alkanolamine - Secondary amine - Organic oxygen compound - Alcohol - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions.
• 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

Propiedades químicas y físicas

• Peso molecular: 193.280 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 193.147 Da
• Monoisotopic Mass: 193.147 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 149.000
• 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: 1