[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetic acid - ≥97% , CAS No.843619-90-9

CAS: 843619-90-9 Cat. No.: B1054924 PubChem CID: 663020

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCCCC1=CC(=O)OC2=C1C(=CC(=C2)C)OCC(=O)O
• IUPAC Name: 2-(4-butyl-7-methyl-2-oxochromen-5-yl)oxyacetic acid
• InChIKey: RDQWGNDMRXGESG-UHFFFAOYSA-N
• INCHI: 1S/C16H18O5/c1-3-4-5-11-8-15(19)21-13-7-10(2)6-12(16(11)13)20-9-14(17)18/h6-8H,3-5,9H2,1-2H3,(H,17,18)
• Isómeros SMILES: CCCCC1=CC(=O)OC2=C1C(=CC(=C2)C)OCC(=O)O
• PubChem CID: 663020

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: Phenoxyacetic acid derivatives 1-benzopyrans Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Phenoxyacetate - Benzopyran - 1-benzopyran - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Carboxylic acid derivative - Carboxylic acid - Ether - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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: 290.310 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 290.115 Da
• Monoisotopic Mass: 290.115 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 428.000
• 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