4-(2-(tert-Butylamino)-1-hydroxyethyl)-2-methylphenol - ≥95% , CAS No.18910-68-4

CAS: 18910-68-4 Cat. No.: T1053003 Peso molecular: 223.31 Número EC: 642-070-0 PubChem CID: 57368089

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CC(=C1)C(CNC(C)(C)C)O)O
• IUPAC Name: 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol
• InChIKey: GELQRPHSNNCPNQ-UHFFFAOYSA-N
• INCHI: 1S/C13H21NO2/c1-9-7-10(5-6-11(9)15)12(16)8-14-13(2,3)4/h5-7,12,14-16H,8H2,1-4H3
• Isómeros SMILES: CC1=C(C=CC(=C1)C(CNC(C)(C)C)O)O
• PubChem CID: 57368089
• Peso molecular: 223.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Ortho cresols
• Alternative Parents: Toluenes Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Secondary alcohols 1,2-aminoalcohols Dialkylamines Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-cresol - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Aralkylamine - Monocyclic benzene moiety - Secondary alcohol - 1,2-aminoalcohol - Secondary amine - Secondary aliphatic amine - Aromatic alcohol - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.
• 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: 223.310 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 223.157 Da
• Monoisotopic Mass: 223.157 Da
• Topological Polar Surface Area: 52.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 212.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1