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

CAS: 123-66-0 Cat. No.: E103499 Formula: C₈H₁₆O₂ Peso molecolare: 144.21 Beilstein Registry Number: 1701293 Numero 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

Sinonimi

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

Specifiche e purezza

≥99%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

FedEx DG Service

Purezza

≥99%

Nomi e identificatori

Pubchem Sid

488183153

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183153

Sorrisi canonici

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

Isomeri SMILES

CCCCCC(=O)OCC

WGK Germania

1

RTECS

MO7735000

Numero UN

3272

Gruppo di imballaggio

III

Peso molecolare

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
    • Classe Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: Insoluble in water; Miscible with Alcohol,Ether
• Indice di rifrazione: 1.406-1.409
• Punto di infiammabilità (°C): 53℃
• Punto di ebollizione (°C): 166-167°C
• Punto di fusione (°C): -67.5°C
• Peso molecolare: 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