Ethyl 4-Acetyl-5-oxohexanoate - ≥96%(GC) , CAS No.2832-10-2

CAS: 2832-10-2 Cat. No.: E156525 Fórmula: C₁₀H₁₆O₄ Peso molecular: 200.23 Beilstein Registry Number: 3757

GRADE & PURITY ≥96%(GC)

Synonyms

MFCD00009211 | STK400154 | Hexanoic acid,4-acetyl-5-oxo-, ethyl ester | CAA83210 | DTXSID30370046 | 4,4-Diacetylbutyric Acid Ethyl Ester | AKOS004115443 | FT-0626068 | bromhexinehydrochloride | J-017042 | SCHEMBL1406208 | 4-Acetyl-5-oxohexanoic Acid Ethyl

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Sinónimos

MFCD00009211 | STK400154 | Hexanoic acid,4-acetyl-5-oxo-, ethyl ester | CAA83210 | DTXSID30370046 | 4,4-Diacetylbutyric Acid Ethyl Ester | AKOS004115443 | FT-0626068 | bromhexinehydrochloride | J-017042 | SCHEMBL1406208 | 4-Acetyl-5-oxohexanoic Acid Ethyl

Especificaciones y pureza

≥96%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature,Desiccated

Enviado en

Normal

Pureza

≥96%(GC)

Nombres e identificadores

Pubchem Sid

528759980

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528759980

Sonrisas canónicas

CCOC(=O)CCC(C(=O)C)C(=O)C

IUPAC Name

ethyl 4-acetyl-5-oxohexanoate

InChIKey

YRSGDLIATOURQO-UHFFFAOYSA-N

INCHI

1S/C10H16O4/c1-4-14-10(13)6-5-9(7(2)11)8(3)12/h9H,4-6H2,1-3H3

Isómeros SMILES

CCOC(=O)CCC(C(=O)C)C(=O)C

Peso molecular

200.23

Beilstein

3757

Reaxy-Rn

1785189

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1785189&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Beta-diketones Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-diketone - Fatty acid ester - 1,3-dicarbonyl compound - 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 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

Propiedades químicas y físicas

• Punto de ebullición (°C): 182°C/48mmHg(lit.)
• Peso molecular: 200.230 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 200.105 Da
• Monoisotopic Mass: 200.105 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 218.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1