Allyl Hexanoate

Product Name:

Allyl hexanoate

Synonyms:

Propylene caproate;2-Propenyl n-hexanoate;2-PROPENYL HEXANOATE;ALLYL CAPROATE;ALLYL HEXANOATE;ALLYL N-HEXANOATE;CAPROIC ACID ALLYL ESTER;FEMA 2032

CAS:

123-68-2

MF:

C9H16O2

MW:

156.22

EINECS:

204-642-4

Product Categories:

lactone flavors

Mol File:

123-68-2.mol

Melting point 

-57.45°C (estimate)

Boiling point 

75-76 °C15 mm Hg(lit.)

density 

0.887 g/mL at 25 °C(lit.)

FEMA 

2032 | ALLYL HEXANOATE

refractive index 

n20/D 1.424(lit.)

Fp 

151 °F

storage temp. 

Store below +30°C.

solubility 

0.06g/l

form 

neat

Water Solubility 

PRACTICALLY INSOLUBLE

JECFA Number

3

CAS DataBase Reference

123-68-2(CAS DataBase Reference)

NIST Chemistry Reference

Hexanoic acid, 2-propenyl ester(123-68-2)

EPA Substance Registry System

Allyl hexanoate (123-68-2)

Hazard Codes 

T,N

Risk Statements 

22-24-51/53-R51/53-R24-R22

Safety Statements 

36/37-45-61-S61-S45-S36/37

RIDADR 

UN 2810 6.1/PG 3

WGK Germany 

2

RTECS 

MO6125000

HazardClass 

6.1(b)

PackingGroup 

III

HS Code 

29159080

Chemical Properties

Colorless to pale yellow liquid; pineapple aroma; Soluble in organic solvents; insoluble in water.

Content Analysis

Accurately weigh 1g of samples and analyze its content according to ester determination (OT-18). The equivalent factor (e) in the calculation is taken as 78.12.

Toxicity

LD50 218 mg/kg (rat, oral).
ADI 0~0.13 mg/kg (FAO/WHO, 1994).

Use limits

FEMA (mg/kg): soft drinks 7.0; cold drinks 11.0; candy 32; baked food 25; pudding class 22;

Chemical Properties

CLEAR COLOURLESS LIQUID

Chemical Properties

2-Propenyl Hexanoate has been shown to occur in pineapple. It has a typical pineapple odor and is used in, for example, pineapple flavors.

Chemical Properties

A colorless liquid with fruity sweet, pineapple-like taste and fruit-like aroma (pineapple)

Uses

Allyl Hexanoate is a liquid flavoring agent with a strong pineapple odor and pale yellow color. it is practically insoluble in propylene glycol and miscible with alcohol, most fixed oils, and mineral oil. it is obtained by chemical synthesis. it can be used alone or in com- bination with other flavoring substances or adjuvants. it is also termed allyl caproate.

Preparation

By esterification of n-caproic acid with allyl alcohol in the presence of concentrated H2SO4 or of naphthalene-β-sulfonic acid in benzene under a nitrogen blanket

Taste threshold values

Taste characteristics at 10 ppm: sweet, fresh, juicy, pineapple and fruity

Safety Profile

Poison by ingestion and skin contact. Mutation data reported. An irritant to human skin. When heated to decomposition it emits acrid smoke and irritating fumes. See also ALLYL COMPOUNDS and ESTERS

Raw materials

Sodium carbonate-->Calcium chloride-->Cuprous chloride-->Hydroquinone-->Allyl alcohol-->Hexanoic acid-->Heptanoic acid-->Fatty acid (C10～C20)