GRADE & PURITY ≥96%

Synonyms

A848265 | STL555978 | XHNJFNLTFMAPQB-UHFFFAOYSA-N | ethyl 4-oxocyclohexaneacetate | AKOS006307852 | BBL102179 | Ethyl 2-(4-oxocyclohexyl)acetate | DS-6432 | 4-oxocyclohexaneacetic acid ethyl ester | Cyclohexaneacetic acid, 4-oxo-, ethyl ester | DTXSID9050

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

A848265 | STL555978 | XHNJFNLTFMAPQB-UHFFFAOYSA-N | ethyl 4-oxocyclohexaneacetate | AKOS006307852 | BBL102179 | Ethyl 2-(4-oxocyclohexyl)acetate | DS-6432 | 4-oxocyclohexaneacetic acid ethyl ester | Cyclohexaneacetic acid, 4-oxo-, ethyl ester | DTXSID9050

Especificaciones y pureza

≥96%

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

≥96%

Nombres e identificadores

• Pubchem Sid: 504767196
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767196
• Sonrisas canónicas: CCOC(=O)CC1CCC(=O)CC1
• IUPAC Name: ethyl 2-(4-oxocyclohexyl)acetate
• InChIKey: XHNJFNLTFMAPQB-UHFFFAOYSA-N
• INCHI: 1S/C10H16O3/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h8H,2-7H2,1H3
• Isómeros SMILES: CCOC(=O)CC1CCC(=O)CC1
• Peso molecular: 184.23
• Reaxy-Rn: 2692366
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2692366&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Cyclic ketones Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• 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

• Índice de refracción: 1.45
• Punto de inflamación (°C): 112 °C
• Punto de ebullición (°C): 96 °C/0.1 mmHg
• Peso molecular: 184.230 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 184.11 Da
• Monoisotopic Mass: 184.11 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 188.000
• 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