Allyl hexanoate CAS:123-68-2 CAS:Allyl hexanoate,123-68-2

  • Product Name:Allyl hexanoate
  • CAS:123-68-2
  • Molecular formula:C9H16O2
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Allyl hexanoate CAS:123-68-2 CAS:Allyl hexanoate,123-68-2

Allyl hexanoate CAS:123-68-2 CAS:Allyl hexanoate,123-68-2 Basic information

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

Allyl hexanoate CAS:123-68-2 CAS:Allyl hexanoate,123-68-2 Chemical Properties

density: 0.887 g/mL at 25 °C(lit.)
Melting point: -57.45°C (estimate)
Boiling point: 75-76 °C15 mm Hg(lit.)
form: neat
storage temp.: Store below +30°C.
Water Solubility: PRACTICALLY INSOLUBLE
Fp: 151 °F
solubility: 0.06g/l
NIST Chemistry Reference: Hexanoic acid, 2-propenyl ester(123-68-2)
FEMA: 2032 | ALLYL HEXANOATE
JECFA Number: 3
CAS DataBase Reference: 123-68-2(CAS DataBase Reference)
EPA Substance Registry System: Allyl hexanoate (123-68-2)

名称:己酸烯丙酯

Name: Allyl hexanoate

  量:

Quantity:

检验日期:20200326 

Date:

          GB1886.132-2015

Detection based on:    GB1886.132-2015

批   号202002161

Batch No.:

项目

Item

标准要求

Specification

   

Result of analysis

色状

Color shape

无色至淡黄色液体

Colorless to little yellow liquid

符合

Accord

 

Flavor

有菠萝香气

Have the pineapple aroma

符合

Accord

含酯量(%)

Ester content (%

≥98%

99.20%

相对密度(2525℃)

Relative density2525℃)

0.884-0.890

0.887

折光指数(20℃)

Refractive index20℃)

1.4220-1.4260

1.4244

酸值(mg.KOH/g

Acid valuemg.KOH/g

≤1.0

0.28

溶解度(25

Solubility

1ml试样全溶于6ml 70%乙醇中

1 ml sample all the soluble in 6 ml 70 % ethanol

合格

Qualified

烯丙醇含量/%

Allyl alcohol content, w / %

0.1

合格

Qualified

其它

Other


合格

Qualified

 

Conclusion

合格

Qualified

主任:周长义

Director: Changyi Zhou

检验员:石月霞

Inspector: Yuexia Shi

核对员:刘粉杰

verifier: Fenjie Liu

Allyl hexanoate Usage And Synthesis
Chemical PropertiesColorless to pale yellow liquid; pineapple aroma; Soluble in organic solvents; insoluble in water.
Content AnalysisAccurately 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.
ToxicityLD50 218 mg/kg (rat, oral).
ADI 0~0.13 mg/kg (FAO/WHO, 1994).
Use limitsFEMA (mg/kg): soft drinks 7.0; cold drinks 11.0; candy 32; baked food 25; pudding class 22;
Uses1. 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.
Production methodProduction 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.
Hazards & Safety InformationCategory  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
Chemical PropertiesCLEAR COLOURLESS LIQUID
Chemical Properties2-Propenyl Hexanoate has been shown to occur in pineapple. It has a typical pineapple odor and is used in, for example, pineapple flavors.
Chemical PropertiesA colorless liquid with fruity sweet, pineapple-like taste and fruit-like aroma (pineapple)
OccurrenceReported found in baked potato, mushroom and pineapple.
UsesAllyl 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.
PreparationBy 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 valuesTaste characteristics at 10 ppm: sweet, fresh, juicy, pineapple and fruity
Safety ProfilePoison 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
MetabolismClapp, Kaye & Young (1969) have reported on the metabolism of allyl compounds in the rat. These compounds react with reduced glutathione in the liver and the resultant product, after hydrolysis and N-acetylation gives rise to the mercapturic acid, which is readily excreted in the urine.


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