[(3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid - ≥97% , CAS No.438030-04-7

CAS: 438030-04-7 Cat. No.: H1026079 PubChem CID: 22330991

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCCCCCC1=C(C2=C(C=C(C=C2)OCC(=O)O)OC1=O)C
• IUPAC Name: 2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid
• InChIKey: RLKNMGYLNXTJGA-UHFFFAOYSA-N
• INCHI: 1S/C18H22O5/c1-3-4-5-6-7-15-12(2)14-9-8-13(22-11-17(19)20)10-16(14)23-18(15)21/h8-10H,3-7,11H2,1-2H3,(H,19,20)
• Isomeric SMILES: CCCCCCC1=C(C2=C(C=C(C=C2)OCC(=O)O)OC1=O)C
• PubChem CID: 22330991

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: Phenoxyacetic acid derivatives 1-benzopyrans Phenol ethers 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 - Phenol ether - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Organoheterocyclic compound - Oxacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 318.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 318.147 Da
• Monoisotopic Mass: 318.147 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 468.000
• 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