2-Oxo-5-phenyloxolane-3-carboxylic acid - ≥95% , CAS No.6005-95-4

CAS: 6005-95-4 Cat. No.: O994852 Molecular Weight: 206.190 EC Number: 189-705-3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(C(=O)OC1C2=CC=CC=C2)C(=O)O
• IUPAC Name: 2-oxo-5-phenyloxolane-3-carboxylic acid
• InChIKey: HSRHXCGLDFNPCI-UHFFFAOYSA-N
• INCHI: 1S/C11H10O4/c12-10(13)8-6-9(15-11(8)14)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,12,13)
• Molecular Weight: 206.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactones
      • Subclass Gamma butyrolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactones
• Subclass: Gamma butyrolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma butyrolactones
• Alternative Parents: Dicarboxylic acids and derivatives Benzene and substituted derivatives 1,3-dicarbonyl compounds Tetrahydrofurans Carboxylic acid esters Oxacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Gamma butyrolactone - Benzenoid - 1,3-dicarbonyl compound - Tetrahydrofuran - Carboxylic acid ester - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
• 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: 206.190 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 206.058 Da
• Monoisotopic Mass: 206.058 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 268.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1