Ethyl 4-acetylbutyrate - ≥98% , CAS No.13984-57-1

CAS: 13984-57-1 Cat. No.: E138206 Fórmula: CH₃CO(CH₂)₃CO₂C₂H₅ Peso molecular: 158.19 Número EC: 237-776-7

GRADE & PURITY ≥98%

Synonyms

AS-44005 | A885944 | FT-0626069 | Hexanoic acid, 5-oxo-, ethyl ester | Ethyl 4-acetylbutyrate | ETHYL4-ACETYLBUTYRATE | BKN | Ethyl 5-oxohexanoate | Ethyl 4-acetylbutanoate | ethyl 4-acetyl-butanoate | AKOS015915557 | Ethyl 4-acetylbutyrate, 98% | J-80037

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AS-44005 | A885944 | FT-0626069 | Hexanoic acid, 5-oxo-, ethyl ester | Ethyl 4-acetylbutyrate | ETHYL4-ACETYLBUTYRATE | BKN | Ethyl 5-oxohexanoate | Ethyl 4-acetylbutanoate | ethyl 4-acetyl-butanoate | AKOS015915557 | Ethyl 4-acetylbutyrate, 98% | J-80037

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488186221
• Sonrisas canónicas: CCOC(=O)CCCC(=O)C
• IUPAC Name: ethyl 5-oxohexanoate
• InChIKey: MGPSIDGTLFKDEY-UHFFFAOYSA-N
• INCHI: 1S/C8H14O3/c1-3-11-8(10)6-4-5-7(2)9/h3-6H2,1-2H3
• Isómeros SMILES: CCOC(=O)CCCC(=O)C
• Peso molecular: 158.19
• Reaxy-Rn: 1762625
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1762625&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: Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - 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 inflamación (°C): 69°C
• Punto de ebullición (°C): 221-222°C
• Peso molecular: 158.190 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 158.094 Da
• Monoisotopic Mass: 158.094 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 140.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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 13984-57-1, the molecular formula is C8H14O3, and the molecular weight is 158.19 g/mol. InChIKey MGPSIDGTLFKDEY-UHFFFAOYSA-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.