| Identification | More | [Name]
Ethyl caproate | [CAS]
123-66-0 | [Synonyms]
CAPROIC ACID ETHYL ESTER
CAPRONIC ETHER
ETHYL CAPROATE
ETHYL HEXANOATE
ETHYL HEXOATE
ETHYL N-CAPROATE
ETHYL N-HEXANOATE
FEMA 2439
HEXANOIC ACID ETHYL ESTER
N-CAPROIC ACID ETHYL ESTER
RARECHEM AL BI 0164
Acetic acid, butyl-, ethyl ester
Ethyl butyl acetate
Ethyl ester of hexanoic acid
Ethylcapronate
ethyl caproate (ethyl hexanoate)
Ethyl haxanoate
ETHYL HEXANOATE 98+% NATURAL FCC
ETHYL CAPROATE (ETHYL HEXANOATE), 99+%
ETHYL HEXANOATE 98+% FCC | [EINECS(EC#)]
204-640-3 | [Molecular Formula]
C8H16O2 | [MDL Number]
MFCD00009511 | [Molecular Weight]
144.21 | [MOL File]
123-66-0.mol |
| Chemical Properties | Back Directory | [Appearance]
CLEAR COLOURLESS LIQUID | [Melting point ]
-67°C | [Boiling point ]
168 °C (lit.) | [density ]
0.871 g/mL at 20 °C(lit.)
| [vapor density ]
5 (vs air)
| [vapor pressure ]
4hPa at 25℃ | [FEMA ]
2439 | [refractive index ]
n20/D 1.407
| [Fp ]
121 °F
| [storage temp. ]
Flammables area | [solubility ]
0.63g/l | [form ]
Liquid | [color ]
Clear colorless | [Odor]
at 1.00 % in dipropylene glycol. sweet fruity pineapple waxy green banana | [biological source]
synthetic | [explosive limit]
0.9%(V) | [Odor Type]
fruity | [Water Solubility ]
INSOLUBLE | [Thermal Conductivity]
0.137 W/(m·K) at 25 ℃ | [JECFA Number]
31 | [Merck ]
14,3777 | [BRN ]
1701293 | [Henry's Law Constant]
1.9×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004) | [Dielectric constant]
4.5700000000000003 | [Cosmetics Ingredients Functions]
PERFUMING | [InChI]
1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3 | [InChIKey]
SHZIWNPUGXLXDT-UHFFFAOYSA-N | [SMILES]
CCCCCC(=O)OCC | [LogP]
2.96 at 22.4℃ | [CAS DataBase Reference]
123-66-0(CAS DataBase Reference) | [NIST Chemistry Reference]
Hexanoic acid, ethyl ester(123-66-0) | [EPA Substance Registry System]
123-66-0(EPA Substance) |
| Safety Data | Back Directory | [Symbol(GHS) ]
GHS02 | [Signal word ]
Warning | [Hazard statements ]
H226 | [Precautionary statements ]
P210-P370+P378 | [Hazard Codes ]
Xi | [Risk Statements ]
R10:Flammable.
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S16:Keep away from sources of ignition-No smoking .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing . | [RIDADR ]
UN 3272 3/PG 3
| [WGK Germany ]
1
| [RTECS ]
MO7735000
| [TSCA ]
Yes | [REACH Registrations]
Active | [HazardClass ]
3 | [PackingGroup ]
III | [HS Code ]
29159000 | [Storage Class]
3 - Flammable liquids | [Hazard Classifications]
Flam. Liq. 3 | [Safety Profile]
A 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. | [Toxicity]
Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1975). |
| Questions And Answer | Back Directory | [Description]
Ethyl 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
|
| Hazard Information | Back Directory | [Chemical Properties]
CLEAR COLOURLESS LIQUID | [Chemical Properties]
Ethyl hexanoate has a powerful, fruity odor with a pineapple–banana note. It has been also reported to have a winy odor. | [Chemical Properties]
Ethyl 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. | [Occurrence]
Reported 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. | [Uses]
manufacture of artificial fruit flavors. | [Definition]
ChEBI: A fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol. | [Preparation]
By esterification of caproic acid with ethyl alcohol in the presence of concentrated H2SO4 or HCl | [Aroma threshold values]
Detection: 0.3 to 5 ppb | [Taste threshold values]
Taste 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 | [General Description]
Ethyl hexanoate is one of the odorants contributing to the typical guava aroma. It also contributes to the fresh strawberry aroma. | [Carcinogenicity]
Not listed by ACGIH, California
Proposition 65, IARC, NTP, or OSHA. | [Metabolism]
Aliphatic 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). | [Solubility in organics]
Soluble in oils and alcohol. Poorly soluble in Ropylene glycol, insoluble in Glycerin.
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