3-(2-(Benzoyloxy)phenyl)propanoic acid - ≥95% , CAS No.59725-59-6

CAS: 59725-59-6 Cat. No.: B1067749 EC Number: 676-634-2 PubChem CID: 2732579

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2CCC(=O)O
• IUPAC Name: 3-(2-benzoyloxyphenyl)propanoic acid
• InChIKey: WZLUNIRPOQOEJR-UHFFFAOYSA-N
• INCHI: 1S/C16H14O4/c17-15(18)11-10-12-6-4-5-9-14(12)20-16(19)13-7-2-1-3-8-13/h1-9H,10-11H2,(H,17,18)
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2CCC(=O)O
• Alternate CAS: 59725-59-6
• PubChem CID: 2732579

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Phenylpropanoic acids Phenol esters Benzoic acid esters Phenoxy compounds Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - 3-phenylpropanoic-acid - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Benzoyl - Phenoxy compound - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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: 270.280 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 270.089 Da
• Monoisotopic Mass: 270.089 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 333.000
• 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