2-etil-2-metilacetoacetato de etilo - ≥93%(GC) , CAS No.33697-53-9

CAS: 33697-53-9 Cat. No.: E156202 Fórmula: C₉H₁₆O₃ Peso molecular: 172.22 Beilstein Registry Number: 3(4)1609

GRADE & PURITY ≥93%(GC)

Synonyms

NWMTWESXONQJPU-UHFFFAOYSA- | 2-Ethyl-2-methylacetoacetic Acid Ethyl Ester | E0437 | FT-0693306 | InChI=1/C9H16O3/c1-5-9(4,7(3)10)8(11)12-6-2/h5-6H2,1-4H3 | DTXSID30342501 | Ethyl 2-ethyl-2-methyl-3-oxobutanoate # | D90516 | Ethyl 2-ethyl-2-methyl-3-oxobut

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

NWMTWESXONQJPU-UHFFFAOYSA- | 2-Ethyl-2-methylacetoacetic Acid Ethyl Ester | E0437 | FT-0693306 | InChI=1/C9H16O3/c1-5-9(4,7(3)10)8(11)12-6-2/h5-6H2,1-4H3 | DTXSID30342501 | Ethyl 2-ethyl-2-methyl-3-oxobutanoate # | D90516 | Ethyl 2-ethyl-2-methyl-3-oxobut

Especificaciones y pureza

≥93%(GC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥93%(GC)

Nombres e identificadores

Sonrisas canónicas

CCC(C)(C(=O)C)C(=O)OCC

IUPAC Name

ethyl 2-ethyl-2-methyl-3-oxobutanoate

InChIKey

NWMTWESXONQJPU-UHFFFAOYSA-N

INCHI

1S/C9H16O3/c1-5-9(4,7(3)10)8(11)12-6-2/h5-6H2,1-4H3

Isómeros SMILES

CCC(C)(C(=O)C)C(=O)OCC

Peso molecular

172.22

Beilstein

3(4)1609

Reaxy-Rn

1761632

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1761632&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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 Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Beta-keto acid - Fatty acyl - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: 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: 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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive
• Índice de refracción: 1.43
• Punto de inflamación (°C): 74 °C
• Punto de ebullición (°C): 199°C(lit.)
• Peso molecular: 172.220 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 172.11 Da
• Monoisotopic Mass: 172.11 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 186.000
• 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