(E)-4-Formylcinnamic Acid Methyl Ester - ≥97% , CAS No.58045-41-3

CAS: 58045-41-3 Cat. No.: E136405 Molecular Weight: 190.2 EC Number: 811-606-7

GRADE & PURITY ≥97%

Synonyms

2-Propenoic acid, 3-(4-formylphenyl)-, methyl ester, (2E)- | AKOS005146329 | Z1198151451 | SCHEMBL20653 | AKOS025310498 | (E)-4-Formylcinnamic Acid Methyl Ester | SCHEMBL20654 | (E)-Methyl3-(4-formylphenyl)acrylate | D77689 | Methyl(E)-3-(4-formylphenyl)a

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2-Propenoic acid, 3-(4-formylphenyl)-, methyl ester, (2E)- | AKOS005146329 | Z1198151451 | SCHEMBL20653 | AKOS025310498 | (E)-4-Formylcinnamic Acid Methyl Ester | SCHEMBL20654 | (E)-Methyl3-(4-formylphenyl)acrylate | D77689 | Methyl(E)-3-(4-formylphenyl)a

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488197050
• Canonical Smiles: COC(=O)C=CC1=CC=C(C=C1)C=O
• IUPAC Name: methyl (E)-3-(4-formylphenyl)prop-2-enoate
• InChIKey: KVXMLLMZXPRPNG-VOTSOKGWSA-N
• INCHI: 1S/C11H10O3/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-8H,1H3/b7-6+
• Isomeric SMILES: COC(=O)/C=C/C1=CC=C(C=C1)C=O
• WGK Germany: 3
• Molecular Weight: 190.2
• Reaxy-Rn: 3048312
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3048312&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Styrenes Benzoyl derivatives Benzaldehydes Fatty acid esters Methyl esters Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Benzaldehyde - Benzoyl - Styrene - Fatty acid ester - Aryl-aldehyde - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Aldehyde - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic 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

• Melt Point(°C): 86-91°C
• Molecular Weight: 190.190 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 190.063 Da
• Monoisotopic Mass: 190.063 Da
• Topological Polar Surface Area: 43.400 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