Acetyl syringic acid , CAS No.6318-20-3

CAS: 6318-20-3 Cat. No.: A1063236 Molecular Weight: 240.21 EC Number: 664-991-7 PubChem CID: 225680

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)OC1=C(C=C(C=C1OC)C(=O)O)OC
• IUPAC Name: 4-acetyloxy-3,5-dimethoxybenzoic acid
• InChIKey: VEJHIZHVFWVWRQ-UHFFFAOYSA-N
• INCHI: 1S/C11H12O6/c1-6(12)17-10-8(15-2)4-7(11(13)14)5-9(10)16-3/h4-5H,1-3H3,(H,13,14)
• Isomeric SMILES: CC(=O)OC1=C(C=C(C=C1OC)C(=O)O)OC
• PubChem CID: 225680
• Molecular Weight: 240.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Gallic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives
• Direct Parent: Gallic acid and derivatives
• Alternative Parents: M-methoxybenzoic acids and derivatives Phenol esters Dimethoxybenzenes Benzoic acids Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Gallic acid or derivatives - M-methoxybenzoic acid or derivatives - Phenol ester - Dimethoxybenzene - M-dimethoxybenzene - Benzoic acid - Methoxybenzene - Anisole - Phenol ether - Benzoyl - Phenoxy compound - Alkyl aryl ether - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Ether - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gallic acid and derivatives. These are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.
• External Descriptors: acetate ester - dimethoxybenzene - benzoic acids

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: 240.210 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 240.063 Da
• Monoisotopic Mass: 240.063 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 276.000
• 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