6-Acetyl-2，2-dimethylchroman-4-one - ≥98% , CAS No.68799-41-7

CAS: 68799-41-7 Cat. No.: A710719 PubChem CID: 10398468

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC2=C(C=C1)OC(CC2=O)(C)C
• IUPAC Name: 6-acetyl-2,2-dimethyl-3H-chromen-4-one
• InChIKey: CKWLEUNYCBGFGC-UHFFFAOYSA-N
• INCHI: 1S/C13H14O3/c1-8(14)9-4-5-12-10(6-9)11(15)7-13(2,3)16-12/h4-6H,7H2,1-3H3
• Isomeric SMILES: CC(=O)C1=CC2=C(C=C1)OC(CC2=O)(C)C
• Alternate CAS: 68799-41-7
• PubChem CID: 10398468

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,2-dimethyl-1-benzopyrans
• Alternative Parents: Chromones Acetophenones Aryl alkyl ketones Alkyl aryl ethers Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,2-dimethyl-1-benzopyran - Chromone - Acetophenone - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Benzenoid - Ketone - Oxacycle - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 218.250 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 218.094 Da
• Monoisotopic Mass: 218.094 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 319.000
• 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