Ethyl 3-(4-hydroxyphenyl)acrylate - Isomer mixture, ≥95% , CAS No.2979-06-8

CAS: 2979-06-8 Cat. No.: E770834 Summenformel: C₁₁H₁₂O₃ Molekulargewicht: 192.21

GRADE & PURITY Isomer mixture, ≥95%

Synonyms

Ethyl 4-hydroxycinnamate | Ethyl p-coumarate | Ethyl p-hydroxycinnamate | p-Coumaric acid ethyl ester

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyme

Ethyl 4-hydroxycinnamate | Ethyl p-coumarate | Ethyl p-hydroxycinnamate | p-Coumaric acid ethyl ester

Spezifikationen & Reinheit

Isomer mixture, ≥95%

Storage

Protected from light,Room temperature,Argon charged

Verschickt in

Normal

Note

Isomer mixture

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)C=CC1=CC=C(C=C1)O

IUPAC Name

ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

InChIKey

ZOQCEVXVQCPESC-VMPITWQZSA-N

INCHI

1S/C11H12O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8,12H,2H2,1H3/b8-5+

Isomere SMILES

CCOC(=O)/C=C/C1=CC=C(C=C1)O

Alternative CAS-Nummer

7362-39-2

Molekulargewicht

192.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives
        • Ebene5 Hydroxycinnamic acid esters
          • Ebene6 Coumaric acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: 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 Styrenes Fatty acid esters 1-hydroxy-2-unsubstituted benzenoids Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Coumaric acid ester - Coumaric acid or derivatives - Cinnamic acid ester - Styrene - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Phenol - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: light sensitive，air sensitive
• Schmelzpunkt (°C): 76 °C
• Molekulargewicht: 192.210 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 192.079 Da
• Monoisotopic Mass: 192.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 203.000
• 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