Ethyl 4,4-difluoropentanoate - ≥97% , CAS No.659-72-3

CAS: 659-72-3 Cat. No.: E578725 Fórmula: C₇H₁₂F₂O₂ Peso molecular: 166.17 Número EC: 632-621-3

GRADE & PURITY ≥97%

Synonyms

BMPDDDGLNXKZFD-UHFFFAOYSA-N | MFCD15144890 | SCHEMBL15270397 | EN300-224769 | Ethyl4,4-difluoropentanoate | Ethyl 4,4-difluoropentanoate | AMY7145 | ETHYL 4,4-DIFLUOROPENTANOATE (STABILIZED OVER POTASSIUM CARBONATE) | Ethyl 4,4-Difluorovalerate | AT34130

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

BMPDDDGLNXKZFD-UHFFFAOYSA-N | MFCD15144890 | SCHEMBL15270397 | EN300-224769 | Ethyl4,4-difluoropentanoate | Ethyl 4,4-difluoropentanoate | AMY7145 | ETHYL 4,4-DIFLUOROPENTANOATE (STABILIZED OVER POTASSIUM CARBONATE) | Ethyl 4,4-Difluorovalerate | AT34130

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

504767207

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504767207

Sonrisas canónicas

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

IUPAC Name

ethyl 4,4-difluoropentanoate

InChIKey

BMPDDDGLNXKZFD-UHFFFAOYSA-N

INCHI

1S/C7H12F2O2/c1-3-11-6(10)4-5-7(2,8)9/h3-5H2,1-2H3

Isómeros SMILES

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

WGK Alemania

3

Peso molecular

166.17

Reaxy-Rn

1906601

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906601&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: Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - 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 (°F): 131 °F
• Punto de inflamación (°C): 55 °C
• Peso molecular: 166.170 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 166.081 Da
• Monoisotopic Mass: 166.081 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 134.000
• 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 ≥97% 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 659-72-3, the molecular formula is C7H12F2O2, and the molecular weight is 166.17 g/mol. InChIKey BMPDDDGLNXKZFD-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.