Ethanedione, bis[4-(1,1-dimethylethyl)phenyl]- - ≥97% , CAS No.76471-78-8

CAS: 76471-78-8 Cat. No.: E978461 Summenformel: C₂₂H₂₆O₂ Molekulargewicht: 322.400

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: CC(C)(C)C1=CC=C(C=C1)C(=O)C(=O)C2=CC=C(C=C2)C(C)(C)C
• IUPAC Name: 1,2-bis(4-tert-butylphenyl)ethane-1,2-dione
• InChIKey: YCAUHIWHXSSOGQ-UHFFFAOYSA-N
• INCHI: 1S/C22H26O2/c1-21(2,3)17-11-7-15(8-12-17)19(23)20(24)16-9-13-18(14-10-16)22(4,5)6/h7-14H,1-6H3
• Molekulargewicht: 322.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Phenylpropanes Benzoyl derivatives Aryl ketones Alpha-diketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Phenylpropane - Aryl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Alpha-diketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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: 322.400 g/mol
• XLogP3: 6.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 322.193 Da
• Monoisotopic Mass: 322.193 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 403.000
• 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