3，4-Dihydro-2，2-dimethyl-4-oxo-2H-1-benzopyran-6-carboxylic acid - ≥94% , CAS No.65372-54-5

CAS: 65372-54-5 Cat. No.: D726240 Molecular Weight: 220.22 PubChem CID: 11746130

GRADE & PURITY ≥94%

Storage

Room temperature

Specifications

Specifications & Purity

≥94%

Storage

Room temperature

Purity

≥94%

Names and Identifiers

• Canonical Smiles: CC1(CC(=O)C2=C(O1)C=CC(=C2)C(=O)O)C
• IUPAC Name: 2,2-dimethyl-4-oxo-3H-chromene-6-carboxylic acid
• InChIKey: PTOMGSWLGSRLCK-UHFFFAOYSA-N
• INCHI: 1S/C12H12O4/c1-12(2)6-9(13)8-5-7(11(14)15)3-4-10(8)16-12/h3-5H,6H2,1-2H3,(H,14,15)
• Isomeric SMILES: CC1(CC(=O)C2=C(O1)C=CC(=C2)C(=O)O)C
• PubChem CID: 11746130
• Molecular Weight: 220.22

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 Aryl alkyl ketones Alkyl aryl ethers Benzenoids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,2-dimethyl-1-benzopyran - Chromone - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Benzenoid - Ketone - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organic oxide - Hydrocarbon derivative - Aldehyde - Organooxygen compound - Organic oxygen 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

Chemical and Physical Properties

• Molecular Weight: 220.220 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 220.074 Da
• Monoisotopic Mass: 220.074 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 321.000
• 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