(E)-3-(3，4，5-Trihydroxyphenyl)acrylic acid - ≥95% , CAS No.6093-59-0

CAS: 6093-59-0 Cat. No.: A770800 EC Number: 836-123-9 PubChem CID: 5382849

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1O)O)O)C=CC(=O)O
• IUPAC Name: (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
• InChIKey: ACEAELOMUCBPJP-OWOJBTEDSA-N
• INCHI: 1S/C9H8O5/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h1-4,10-11,14H,(H,12,13)/b2-1+
• Isomeric SMILES: C1=C(C=C(C(=C1O)O)O)/C=C/C(=O)O
• Alternate CAS: 6093-59-0,709007-50-1
• PubChem CID: 5382849
• NSC Number: 153688
• MeSH Entry Terms: 3,4,5-trihydroxycinnamic acid

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxycinnamic acids
• Alternative Parents: Coumaric acids and derivatives Cinnamic acids Pyrogallols and derivatives Styrenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Polyols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Coumaric acid or derivatives - Hydroxycinnamic acid - Benzenetriol - Pyrogallol derivative - Styrene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Polyol - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxycinnamic acids. These are compounds containing an cinnamic acid where the benzene ring is hydroxylated.
• 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: 196.160 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 196.037 Da
• Monoisotopic Mass: 196.037 Da
• Topological Polar Surface Area: 98.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 225.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1