Ethyl 2-cyanoacetoacetate - ≥95% , CAS No.634-55-9

CAS: 634-55-9 Cat. No.: E479285 Formule: C₇H₉NO₃ Poids moléculaire: 155.15 Numéro CE: 700-172-3

GRADE & PURITY ≥95%

Synonyms

ETHYL 2-ACETYLCYANOACETATE | Ethyl 2-cyanoacetoacetate | AKOS006220907 | AS-49426 | Butanoic acid, 2-cyano-3-oxo-, ethyl ester | Ethyl 2-cyano-3-oxobutanoate | DTXSID40979569 | 2-cyanoacetoacetic acid ethyl ester | Ethyl2-acetylcyanoacetate | I10196 | Q27

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonymes

ETHYL 2-ACETYLCYANOACETATE | Ethyl 2-cyanoacetoacetate | AKOS006220907 | AS-49426 | Butanoic acid, 2-cyano-3-oxo-, ethyl ester | Ethyl 2-cyano-3-oxobutanoate | DTXSID40979569 | 2-cyanoacetoacetic acid ethyl ester | Ethyl2-acetylcyanoacetate | I10196 | Q27

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at 2-8°C,Desiccated

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: CCOC(=O)C(C#N)C(=O)C
• IUPAC Name: ethyl 2-cyano-3-oxobutanoate
• InChIKey: NWOKVFOTWMZMHL-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO3/c1-3-11-7(10)6(4-8)5(2)9/h6H,3H2,1-2H3
• Isomères SMILES: CCOC(=O)C(C#N)C(=O)C
• Poids moléculaire: 155.15
• Reaxy-Rn: 1770897
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1770897&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Keto acids and derivatives
      • Subclass Beta-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Keto acids and derivatives
• Subclass: Beta-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta-keto acids and derivatives
• Alternative Parents: Fatty acid esters 1,3-dicarbonyl compounds Ketones Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-keto acid - Fatty acid ester - 1,3-dicarbonyl compound - Fatty acyl - Carboxylic acid ester - Ketone - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
• External Descriptors: ethyl ester - alpha-substituted cyanoacetate ester

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): 23-26℃
• Poids moléculaire: 155.150 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 155.058 Da
• Monoisotopic Mass: 155.058 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 213.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1