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123-68-2 Usage

Hazards & Safety Information

Category  Toxic substances
Toxicity classification high toxicity
Acute toxicity peritoneal-rat LD50: 218 mg/kg; Oral-guinea pig LD50: 280 mg/kg
Stimulation Data Skin-human 20 mg/48 h mild
Flammability Hazardous characteristics
Flammable; Combustion produces irritating fumes
Storage and transportation characteristics
Stored in the low-temperature, well-ventilated and dry warehouse; stored separately with food raw materials
Fire extinguishing agent
dry powder, foam, sand, carbon dioxide, mist water

Production method

Production method 1
Hexanoic acid and allyl alcohol directly perform esterification in catalysis of sulfuric acid, and then the prepared esters are neutralized, washed and distillated to obtain the finished products.
Production method 2
(1) solid acid catalytic method. Add 23.2 g (0.4 mol) of propenol, 23.2 g (0.2 mol) of hexanoic acid, 0.1 g of hydroquinone, 3.0 g of solid super TiO2/SO4-2 and 30 mL of toluene into a 150 mL flask. Heat for reflux for 1.5h and the generated water were taken out by the azeotropic agent toluene. The reaction solution was cooled and filtered, and the solid acid could be repeatedly used after being dried. Add 0.1g of cuprous chloride in the filtrate, and then distillate them to collect the fraction of 186-188 ° C. The obtained finished products was 27.1g with a yield of 86.9%, and the refractive index n20d was 1.4241.
(2) sulfuric acid catalytic method. Firstly, hexanoic acid and allyl alcohol performed esterification in catalysis of sulfuric acid. After the end of the reaction, the above esters were washed with water and then were neutralized with 15% Na2CO3 solution and washed with water to neutral. Add anhydrous sodium carbonate or anhydrous calcium chloride for dehydration. Finally, the finished products were obtained by further filtration and vacuum distillation.
Production method 3
Secondary octanol were oxidized by nitric acid to generate various organic acids based on hexanoic acid and heptanoic acid. The above acids mixture were then fractionated to obtain n-caproic acid, which then performed esterification with allyl alcohol in the presence of concentrated sulfuric acid. The reaction products were then dehydrated with benzene, washed and fractionated to obtain the finished allyl hexanoate.
Production method 4
(1) solid acid catalytic method. Add 23.2 g (0.4 mol) of propenol, 23.2 g (0.2 mol) of hexanoic acid, 0.1 g of hydroquinone, 3.0 g of solid super TiO2/SO4-2 and 30 mL of toluene into a 150 mL flask. Heat for reflux for 1.5h and the generated water were taken out with the azeotropic agent toluene. The reaction solution was cooled and filtered, and the solid acid could be repeatedly used after being dried. Add 0.1g of cuprous chloride in the filtrate, and then distillate to collect the fraction of 186-188 ° C. The obtained finished products was 27.1g with a yield of 86.9%, and the refractive index n20d was 1.4241.
(2) sulfuric acid catalytic method. Firstly, hexanoic acid and allyl alcohol performed esterification in catalysis of sulfuric acid. After the end of the reaction, the above esters were washed with water and then were neutralized with 15% Na2CO3 solution and washed with water to neutral. Add anhydrous sodium carbonate or anhydrous calcium chloride for dehydration. Finally, the finished products were obtained by further filtration and vacuum distillation.

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

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.

Uses

1. Allyl hexanoate is Used for the preparation of pineapple and other fruit flavors.
2. China provides that allyl hexanoate is the spices temporally allowed to use, which is commonly used in the modulation of food spices and tobacco spices with the flavor of strawberry, apricot, peach, sweet orange, pineapple, apple and other fruit. The use amount of allyl hexanoate is according to the normal production needs, such as 210 mg/kg in chewing gum, 32mg/kg in confectionery, 25 mg/kg in baked goods and 11 mg/kg in cold drinks.
3. GB 2760--1996 provides that allyl hexanoate is the food spices temporally allowed to use, which is mainly used in the preparation of pineapple, apple and other fruit spices.
4. China provides that allyl hexanoate is the spices temporally allowed to use, which is commonly used in the modulation of food spices and tobacco spices with the flavor of strawberry, apricot, peach, sweet orange, pineapple, apple and other fruit. The use amount of allyl hexanoate is according to the normal production needs, such as 210 mg/kg in chewing gum, 32mg/kg in confectionery, 25 mg/kg in baked goods and 11 mg/kg in cold drinks.
5. Widely used in the preparation of food flavors, spices, tobacco flavors and pineapple and other fruit flavors, and also used as an organic synthesis of intermediates.

Toxicity

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

Chemical Properties

Colorless to pale yellow liquid; pineapple aroma; Soluble in organic solvents; insoluble in water.
InChI:InChI=1/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3

123-68-2SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name Allyl hexanoate

1.2 Other means of identification

Product number -
Other names Hexanoic Acid Allyl Ester

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Food additives -> Flavoring Agents
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:123-68-2 SDS

123-68-2Related news

Chapter 52 - Variability of Allyl hexanoate (cas 123-68-2) Concentration in Pineapple-Flavored Beverages and Yogurts09/08/2019

Beverages and yogurts containing pineapple fruit or juice were analyzed in order to assess the variability of concentration levels of allyl hexanoate, present as added flavoring. Average concentrations in products with pineapple as the main fruit ingredient were in fair agreement with average us...detailed

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