methyl (2E)-3-(3-formyl-4-hydroxyphenyl)acrylate - ≥95% , CAS No.417712-26-6

CAS: 417712-26-6 Cat. No.: M997393 PubChem CID: 10330602

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C=CC1=CC(=C(C=C1)O)C=O
• IUPAC Name: methyl (E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoate
• InChIKey: YZCNMNIEOSATKG-HWKANZROSA-N
• INCHI: 1S/C11H10O4/c1-15-11(14)5-3-8-2-4-10(13)9(6-8)7-12/h2-7,13H,1H3/b5-3+
• Isomeric SMILES: COC(=O)/C=C/C1=CC(=C(C=C1)O)C=O
• PubChem CID: 10330602

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives
        • Level5 Hydroxycinnamic acid esters
          • Level6 Coumaric acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Hydroxycinnamic acid esters
• Direct Parent: Coumaric acid esters
• Alternative Parents: Coumaric acids and derivatives Cinnamic acid esters Hydroxybenzaldehydes Styrenes Benzoyl derivatives Fatty acid esters 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Methyl esters Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Coumaric acid ester - Coumaric acid or derivatives - Cinnamic acid ester - Hydroxybenzaldehyde - Benzaldehyde - Benzoyl - Styrene - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Phenol - Aryl-aldehyde - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Vinylogous acid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Aldehyde - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.
• 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: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• 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: 259.000
• 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