Ethyl hexanoate - ≥99% , CAS No.123-66-0

CAS: 123-66-0 Cat. No.: E103499 Peso molecular: 144.21 Beilstein Registry Number: 1701293 Número EC: 204-640-3

GRADE & PURITY ≥99%

Synonyms

ETHYL CAPROATE [MI] | Ethyl n-hexanoat | n-Caproic acid ethyl ester | Caproic acid ethyl ester, Ethyl caproate | FEMA No. 2439 | UNII-FLO6YR1SHT | Ethyl hexanoate, >=98%, FCC, FG | Hexanoic acid, ethyl ester | Ethyl hexanoate, natural, >=98%, FCC, FG | To

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Sinónimos

ETHYL CAPROATE [MI] | Ethyl n-hexanoat | n-Caproic acid ethyl ester | Caproic acid ethyl ester, Ethyl caproate | FEMA No. 2439 | UNII-FLO6YR1SHT | Ethyl hexanoate, >=98%, FCC, FG | Hexanoic acid, ethyl ester | Ethyl hexanoate, natural, >=98%, FCC, FG | To

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

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

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488183153
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183153
• Sonrisas canónicas: CCCCCC(=O)OCC
• IUPAC Name: ethyl hexanoate
• InChIKey: SHZIWNPUGXLXDT-UHFFFAOYSA-N
• INCHI: 1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3
• Isómeros SMILES: CCCCCC(=O)OCC
• WGK Alemania: 1
• RTECS: MO7735000
• Número ONU: 3272
• Grupo de embalaje: III
• Peso molecular: 144.21
• Beilstein: 1701293
• Reaxy-Rn: 1701293
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1701293&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 Organic oxides Hydrocarbon derivatives Carbonyl compounds
• 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 - 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: a small molecule

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

• Solubilidad: Insoluble in water; Miscible with Alcohol,Ether
• Índice de refracción: 1.406-1.409
• Punto de inflamación (°C): 53℃
• Punto de ebullición (°C): 166-167°C
• Punto de fusión (°C): -67.5°C
• Peso molecular: 144.210 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 144.115 Da
• Monoisotopic Mass: 144.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 89.300
• 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

Referencias

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