Ethyl Hexanoate

Product Name:

Ethyl Hexanoate

Synonyms:

Ethyl caproate, 99+%;CAPROIC ACID ETHYLESTER(SG);Ethylhrxanoate ;α-ethylcarpotic acid;2-ETHYLHEXANOATE;ETHYLCAPRONAT;Ethylhexanoat;Caproic acid ethyl

CAS:

123-66-0

MF:

C8H16O2

MW:

144.21

EINECS:

204-640-3

Product Categories:

Mol File:

123-66-0.mol

Melting point 

-67°C

Boiling point 

168 °C(lit.)

density 

0.871 g/mL at 20 °C(lit.)

vapor density 

5 (vs air)

FEMA 

2439 | ETHYL HEXANOATE

refractive index 

n20/D 1.407

Fp 

121 °F

storage temp. 

Flammables area

solubility 

0.63g/l

form 

Liquid

color 

Clear colorless

explosive limit

0.9%(V)

Water Solubility 

INSOLUBLE

JECFA Number

31

Merck 

14,3777

BRN 

1701293

InChIKey

SHZIWNPUGXLXDT-UHFFFAOYSA-N

CAS DataBase Reference

123-66-0(CAS DataBase Reference)

NIST Chemistry Reference

Hexanoic acid, ethyl ester(123-66-0)

EPA Substance Registry System

Ethyl hexanoate (123-66-0)

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

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

Chemical Properties

CLEAR COLOURLESS LIQUID

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.

Chemical Properties

Ethyl hexanoate has a powerful, fruity odor with a pineapple–banana note. It has been also reported to have a winy odor.

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.

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.

Carcinogenicity

Not listed by ACGIH, California Proposition 65, IARC, NTP, or OSHA.

Raw materials

Etanol-->Sodium carbonate-->Calcium chloride-->Anthraquinone-->Hexanoic acid

Preparation Products

cis-DL-3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid-->ethyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate