3,4-Diacetoxyphenylacetic acid , CAS No.85621-43-8

CAS: 85621-43-8 Cat. No.: D1050272 EC Number: 287-942-8 PubChem CID: 3020850

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)OC1=C(C=C(C=C1)CC(=O)O)OC(=O)C
• IUPAC Name: 2-(3,4-diacetyloxyphenyl)acetic acid
• InChIKey: VYELVKLTNGETIC-UHFFFAOYSA-N
• INCHI: 1S/C12H12O6/c1-7(13)17-10-4-3-9(6-12(15)16)5-11(10)18-8(2)14/h3-5H,6H2,1-2H3,(H,15,16)
• Isomeric SMILES: CC(=O)OC1=C(C=C(C=C1)CC(=O)O)OC(=O)C
• Alternate CAS: 85621-43-8
• PubChem CID: 3020850

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Tricarboxylic acids and derivatives Phenoxy compounds Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Tricarboxylic acid or derivatives - Phenoxy compound - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
• 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: 252.220 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 252.063 Da
• Monoisotopic Mass: 252.063 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 337.000
• 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