ester méthylique de l'acide (E)-4-formylcinnamique - ≥97% , CAS No.58045-41-3

CAS: 58045-41-3 Cat. No.: E136405 Formule: C₁₁H₁₀O₃ Poids moléculaire: 190.2 Numéro CE: 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

Synonymes

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

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Argon charged,Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Pubchem Sid

488197050

Sourires canoniques

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+

Isomères SMILES

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

WGK Allemagne

3

Poids moléculaire

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
    • Classe Cinnamic acids and derivatives
      • Subclass Cinnamic acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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

Propriétés chimiques et physiques

• Point de fusion (°C): 86-91°C
• Poids moléculaire: 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 58045-41-3, the molecular formula is C11H10O3, and the molecular weight is 190.2 g/mol. InChIKey KVXMLLMZXPRPNG-VOTSOKGWSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.