Benzylcresol , CAS No.1330-62-7

CAS: 1330-62-7 Cat. No.: B940903 Summenformel: C₁₄H₁₄O Molekulargewicht: 198.260 EG-Nummer: 215-543-0

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: CC1=C(C(=CC=C1)CC2=CC=CC=C2)O
• IUPAC Name: 2-benzyl-6-methylphenol
• InChIKey: POAKQNVLXHHUDM-UHFFFAOYSA-N
• INCHI: 1S/C14H14O/c1-11-6-5-9-13(14(11)15)10-12-7-3-2-4-8-12/h2-9,15H,10H2,1H3
• Molekulargewicht: 198.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Ortho cresols Toluenes 1-hydroxy-4-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - O-cresol - 1-hydroxy-4-unsubstituted benzenoid - Toluene - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 198.260 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 198.104 Da
• Monoisotopic Mass: 198.104 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 184.000
• 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