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Ethyl Hexanoate

Basic information Description References Safety Related Supplier
Ethyl Hexanoate Basic information
Ethyl Hexanoate Chemical Properties
  • Melting point:-67°C
  • Boiling point:168 °C (lit.)
  • Density 0.869 g/mL at 25 °C (lit.)
  • vapor density 5 (vs air)
  • refractive index n20/D 1.407
  • FEMA 2439 | ETHYL HEXANOATE
  • Flash point:121 °F
  • storage temp. Flammables area
  • solubility 0.63g/l
  • form Liquid
  • color Clear colorless
  • explosive limit0.9%(V)
  • Water Solubility INSOLUBLE
  • Merck 14,3777
  • JECFA Number31
  • BRN 1701293
  • InChIKeySHZIWNPUGXLXDT-UHFFFAOYSA-N
  • CAS DataBase Reference123-66-0(CAS DataBase Reference)
  • NIST Chemistry ReferenceHexanoic acid, ethyl ester(123-66-0)
  • EPA Substance Registry SystemEthyl hexanoate (123-66-0)
Safety Information
  • Hazard Codes Xi
  • Risk Statements 10-36/37/38-R36/37/38-R10
  • Safety Statements 16-26-36-S36-S26-S16
  • RIDADR UN 3272 3/PG 3
  • WGK Germany 1
  • RTECS MO7735000
  • TSCA Yes
  • HazardClass 3
  • PackingGroup III
  • HS Code 29159000
  • ToxicityBoth the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1975).
MSDS
Ethyl Hexanoate Usage And Synthesis
  • DescriptionEthyl caproate (also ethyl hexanoate) is naturally found in the fruits of Ananas sativus. It can be synthesized by the direct esterification of caproic acid with ethyl alcohol. It has strong, sweet-ethereal like pineapple odor, with nuances of banana and strawberry.
    Ethyl caproate is approved by the FDA for food use (as a flavoring agent in desserts and beverages) without hazard to public health. Ethyl Caproate is used to synthesize novel EP2/EP4 dual agonist of γ-lactam prostaglandin E1 analogs. It is also used as a chemical reagent in the synthesis of PPARα antagonists in the treatment of metabolic diseases.
  • References[1] D. L. J. Opdyke (1974) Monographs on Fragrance Raw Materials
    [2] https://www.trc-canada.com
  • Chemical PropertiesCLEAR COLOURLESS LIQUID
  • Chemical PropertiesEthyl Hexanoate is a colorless liquid with a strong fruity odor, reminiscent of pineapples. It occurs in many fruits and is used in small amounts for floral, fruity notes in perfume compositions and in larger quantities in fruit flavors.
  • Chemical PropertiesEthyl hexanoate has a powerful, fruity odor with a pineapple–banana note. It has been also reported to have a winy odor.
  • OccurrenceReported found in strawberry, rum, bourbon, cocoa, kiwi fruit, black currant, apple, orange and grapefruit juice, guava, Vitis vinifera, pineapple, strawberry jam, clove bud, cheeses, cognac, whiskies, grape wines, passion fruit juice, mango, fruit brandies, figs, corn oil, mountain papaya, pawpaw and mastic gum leaf oil.
  • Usesmanufacture of artificial fruit flavors.
  • DefinitionChEBI: A fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol.
  • PreparationBy esterification of caproic acid with ethyl alcohol in the presence of concentrated H2SO4 or HCl
  • Aroma threshold valuesDetection: 0.3 to 5 ppb
  • Taste threshold valuesTaste characteristics at 10 ppm: fruity and waxy with a tropical nuance.
  • Synthesis Reference(s)Journal of the American Chemical Society, 90, p. 818, 1968 DOI: 10.1021/ja01005a064
    Synthetic Communications, 14, p. 77, 1984 DOI: 10.1080/00397918408060867
    Synthesis, p. 929, 1978 DOI: 10.1055/s-1978-24945
  • Safety ProfileA skin irritant. Flammable liquid when exposed to heat or flame; can react with oxidzing materials. When heated to decomposition it emits acrid smoke and irritating fumes. To fight fire, use CO2, foam, dry chemical. See also ESTERS.
  • CarcinogenicityNot listed by ACGIH, California Proposition 65, IARC, NTP, or OSHA.
  • MetabolismAliphatic esters, including ethyl caproate, are thought to be readily hydrolysed to the corresponding alcohol and acid, which are then further metabolized (Fassett, 1963). Ethyl caproate administered orally to rats produced a uniform ketonuria and it was considered probable that caproic acid was broken down chiefly by ?-oxidation (Deuel, Hallman, Butts & Murray, 1936). When 2 g ethyl caproate dissolved in aqueous ethanol was fed directly into the rumen of a cow, 0.003°/ was transferred to the milk, reaching a maximum level of 60 /fg/litre after 2-4 hr (Honkanen, Karvonen & Virtanen, 1964). The energy from ethyl caproate was 52% available when the ester was fed to four chicks at a level of 5% in the diet (Yoshida et al. 1970).
Ethyl Hexanoate Preparation Products And Raw materials
Ethyl Hexanoate(123-66-0)Related Product Information
Ethyl HexanoateSupplierMore
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