Fumarate de monoéthyle - ≥97% , CAS No.2459-05-4

CAS: 2459-05-4 Cat. No.: M157991 Formule: C₆H₈O₄ Poids moléculaire: 144.13 Beilstein Registry Number: 2(4)2206 Numéro CE: 219-544-7

GRADE & PURITY ≥97%

Synonyms

NSC 18950 | A937009 | F0359 | ETHYL FUMARATE [WHO-DD] | mono-Ethyl fumarate, certified reference material, TraceCERT(R) | NSC244252 | NSC-244252 | Z2315575179 | CAS-3249-53-4 | mono-Ethyl fumarate, 95% | DTXSID701021503 | Ethylhydrogenfumarat | (2E)-4-Eth

Storage

Room temperature

Shipped In

Normal

Vue d’ensemble

le fumarate de mono-éthyle (ester monoéthylique de l'acide fumarique, fumarate de monoéthyle) a été utilisé dans la préparation de macromères photoréticulables. Il a également été utilisé pour synthétiser des produits de cycloaddition Ugi/Diels-Alder intramoléculaire (IMDA).

Specifications

Synonymes

NSC 18950 | A937009 | F0359 | ETHYL FUMARATE [WHO-DD] | mono-Ethyl fumarate, certified reference material, TraceCERT(R) | NSC244252 | NSC-244252 | Z2315575179 | CAS-3249-53-4 | mono-Ethyl fumarate, 95% | DTXSID701021503 | Ethylhydrogenfumarat | (2E)-4-Eth

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Pubchem Sid

508813241

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508813241

Sourires canoniques

CCOC(=O)C=CC(=O)O

IUPAC Name

(E)-4-ethoxy-4-oxobut-2-enoic acid

InChIKey

XLYMOEINVGRTEX-ONEGZZNKSA-N

INCHI

1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+

Isomères SMILES

CCOC(=O)/C=C/C(=O)O

Poids moléculaire

144.13

Beilstein

2(4)2206

Reaxy-Rn

10061275

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10061275&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Unsaturated fatty acids Dicarboxylic acids and derivatives Enoate esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Unsaturated fatty acid - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty 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

Cibles associées (non humaines)

Hcar2 Hydroxycarboxylic acid receptor 2 (55 Activities)

Discover Target: Hcar2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in water.
• Point d'ébullition (°C): 147 °C
• Point de fusion (°C): 66-68 °C
• Poids moléculaire: 144.120 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 144.042 Da
• Monoisotopic Mass: 144.042 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 159.000
• 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