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123-68-2

123-68-2 Structure

123-68-2 Structure
IdentificationMore
[Name]

Allyl hexanoate
[CAS]

123-68-2
[Synonyms]

2-PROPENYL HEXANOATE
2-Propenyl n-hexanoate
ALLYL CAPROATE
ALLYL HEXANOATE
ALLYL N-HEXANOATE
CAPROIC ACID ALLYL ESTER
FEMA 2032
HEXANOIC ACID ALLYL ESTER
Propylene caproate
Allylcapronate
allyle
allylecaproate
Allylester kyseliny kapronove
allylesterkyselinykapronove
Allylhexylate
Hexanoicacid,2-propenylester
ALLYL HEXANOATE 98+% NATURAL FCC
ALLYL HEXANOATE 98+% FCC
AllylHexanoate(PerfumeryGrade)
Allyl hexanoate, 98+%
[EINECS(EC#)]

204-642-4
[Molecular Formula]

C9H16O2
[MDL Number]

MFCD00038339
[Molecular Weight]

156.22
[MOL File]

123-68-2.mol
Chemical PropertiesBack Directory
[Appearance]

CLEAR COLOURLESS LIQUID
[bp ]

75-76 °C15 mm Hg(lit.)
[density ]

0.887 g/mL at 25 °C(lit.)
[refractive index ]

n20/D 1.424(lit.)
[FEMA ]

2032
[Fp ]

151 °F
[Water Solubility ]

PRACTICALLY INSOLUBLE
[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.
[CAS DataBase Reference]

123-68-2(CAS DataBase Reference)
[NIST Chemistry Reference]

Hexanoic acid, 2-propenyl ester(123-68-2)
[EPA Substance Registry System]

123-68-2(EPA Substance)
Safety DataBack Directory
[Hazard Codes ]

T,N
[Risk Statements ]

R22:Harmful if swallowed.
R24:Toxic in contact with skin.
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
[Safety Statements ]

S36/37:Wear suitable protective clothing and gloves .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
S61:Avoid release to the environment. Refer to special instructions safety data sheet .
[RIDADR ]

UN 2810 6.1/PG 3
[WGK Germany ]

2
[RTECS ]

MO6125000
[HazardClass ]

6.1(b)
[PackingGroup ]

III
[HS Code ]

29159080
[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 And Preparation ProductsBack Directory
【Raw materials】

Sodium carbonate-->Calcium chloride-->Copper(I) chloride-->Hydroquinone-->Allyl alcohol-->Hexanoic acid-->Heptanoic acid-->Fatty acid (C10~C20)
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

2-Propenyl n-hexanoate(123-68-2).msds
Questions And AnswerBack Directory
[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;
[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.
[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.
[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
Spectrum DetailBack Directory
[Spectrum Detail]

Allyl hexanoate(123-68-2) MS
Allyl hexanoate(123-68-2) IR2
Allyl hexanoate(123-68-2) IR1
Allyl hexanoate(123-68-2) 13C NMR
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

123-68-2(sigmaaldrich)
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