CAPROIC ACID ALLYL ESTER
Allyl hexanoate
CAS: 123-68-2
Molecular Formula: C9H16O2
CAPROIC ACID ALLYL ESTER - Names and Identifiers
| Name | Allyl hexanoate |
| Synonyms | FEMA 2032 Ally caproate ALLYL CAPROATE allyl caproate ALLYL HEXANOATE Allyl hexanoate ALLYL N-HEXANOATE Propylene caproate CAPROIC ACID ALLYL ESTER prop-2-en-1-yl hexanoate HEXANOIC ACID ALLYL ESTER |
| CAS | 123-68-2 |
| EINECS | 204-642-4 |
| InChI | InChI=1/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3 |
CAPROIC ACID ALLYL ESTER - Physico-chemical Properties
| Molecular Formula | C9H16O2 |
| Molar Mass | 156.22 |
| Density | 0.887 g/mL at 25 °C (lit.) |
| Melting Point | -57.45°C (estimate) |
| Boling Point | 75-76 °C/15 mmHg (lit.) |
| Flash Point | 151°F |
| JECFA Number | 3 |
| Water Solubility | PRACTICALLY INSOLUBLE |
| Solubility | 0.06g/l |
| Vapor Presure | 2.69hPa at 25℃ |
| Appearance | neat |
| Color | Colorless to Almost colorless |
| Storage Condition | Sealed in dry,Room Temperature |
| Refractive Index | n20/D 1.424(lit.) |
| Physical and Chemical Properties | Colorless to light yellow liquid, with pineapple aroma. |
| Use | For the preparation of pineapple and other fruit flavors |
CAPROIC ACID ALLYL ESTER - Risk and Safety
| Risk Codes | 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 Description | S36/37 - Wear suitable protective clothing and gloves. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S61 - Avoid release to the environment. Refer to special instructions / safety data sheets. |
| UN IDs | UN 2810 6.1/PG 3 |
| WGK Germany | 2 |
| RTECS | MO6125000 |
| HS Code | 29159080 |
| Hazard Class | 6.1(b) |
| Packing Group | III |
| Toxicity | The acute oral LD50 in rats was 218 mg/kg and in guinea-pigs 280 mg/kg . The acute dermal LD50 for sample no. 71-20 was reported as 0-3ml/kg in the rabbit |
CAPROIC ACID ALLYL ESTER - Upstream Downstream Industry
| Raw Materials | Hexanoic acid |
CAPROIC ACID ALLYL ESTER - Nature
Open Data Verified Data
colorless to yellowish transparent liquid with pineapple aroma. Soluble in ethanol, ether and other organic solvents, difficult to dissolve in water.
Last Update：2024-01-02 23:10:35
CAPROIC ACID ALLYL ESTER - Preparation Method
Open Data Verified Data
from hexanoic acid and allyl alcohol esterification, after neutralization, washing, drying, refined.
Last Update：2022-01-01 10:07:13
CAPROIC ACID ALLYL ESTER - Application
Open Data Verified Data
for the preparation of pineapple, apple, apricot, peach, orange, strawberry and other food flavor and wine flavor; Can also be used in the daily chemical flavor such as brandy, aucklandia, Gulong. In general, 210mg/kg in chewing gum; 32mg/kg in candy; 25mg/kg in baked food; 11mg/kg in cold drink.
Last Update：2025-08-19 16:24:40
CAPROIC ACID ALLYL ESTER - Safety
Open Data Verified Data
- This product has low toxicity and no irritation to skin. Rat oral LD50 500mg/kg, mouse oral LD50 630mg/kg. Rabbit skin coated LDso810mg/kg. Guinea pig oral 440mg/kg.
- packaging in aluminum or plastic barrels. According to the general provisions of the storage and transportation of chemicals.
Last Update：2022-01-01 10:32:48
CAPROIC ACID ALLYL ESTER - Reference Information
| FEMA | 2032 | ALLYL HEXANOATE |
| LogP | 3.191 at 20℃ |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Introduction | allyl hexanoate is also called Pineapple aldehyde, also known as pineapple aldehyde, nineteen aldehyde, colorless to yellowish transparent liquid, it has a strong pineapple-like fruit aroma and a rum-like flavor. Natural products are found in pineapple, etc. Pineapple aldehyde was identified by the FEMA GRAS,FEMA number 2032, and approved by the FDA to eat, China GB2760-1996 for the temporary use of edible spices, widely used in the deployment of pineapple, apple, apricot, peach, sweet orange, strawberry and other fruit flavor, as well as the old wine and liquor and other wine flavor. |
| Application | , it is also used for the blending agent of the essential oil of artificial flowers. 2, it can also be used for the preparation of pineapple, apple, apricot, peach, sweet orange, strawberry and other food flavor and wine flavor; Can also be used for cognac, wood, Gulong and other daily flavor. In general, 210mg/kg in chewing gum; 32mg/kg in candy; 25mg/kg in baked food; 11mg/kg in cold drink.|
| preparation | A production process of allyl hexanoate, comprising the following steps: A. Esterification: caproic acid, allyl alcohol and p-toluenesulfonic acid are added to the esterification kettle in proportion, and the weight ratio is: 2-methylbutyric acid: Ethanol: P-toluenesulfonic acid = 55:10:1, after total refluxing for 1hr, discharge from the top of the column, with the constant top temperature rising to 92 ℃, 2-methylbutanoic acid 150L/hr and ethanol 80L/hr from the high level tank, and control the steam pressure of the esterification kettle to 0.5Mpa; B. Vacuum fractionation: the crude ester distilled from the esterification kettle enters the crude evaporator through the oil-water separator for vacuum distillation, and the vacuum degree is controlled at -0.08Mpa and the steam pressure is about 0.3Mpa, the temperature of the kettle shall not be lower than 120 ℃, and the top temperature shall be controlled at 50-60 ℃. The low boiling substance (allyl alcohol) distilled from the top of the column shall be pumped into the esterification kettle; C, vacuum distillation: the low material in the distillation kettle enters the distillation kettle through the pump through the flow meter, the vacuum degree of the distillation kettle is controlled to -0.09Mpa, the top temperature is controlled at 110-115 ℃, and the finished product distilled out from the top of the tower enters the allyl hexanoate finished product tank through the pump through the flow meter, the high-boiling material (hexanoic acid) in the bottom of the distillation kettle is pumped back Esterification kettle. |
| synthesis method | 1. Direct esterification of hexanoic acid and allyl alcohol under sulfuric acid catalysis, followed by neutralization and water washing; the finished product was obtained by distillation. 2, by hexanoic acid and allyl alcohol esterification, neutralization, washing, drying, refined and. |
| content analysis | approximately 1g of a sample was precisely weighed and subjected to Ester determination (OT-18). The equivalence factor (e) in the calculation is taken as 78.12. |
| toxicity | LD50 218mg/kg (rat, oral). ADI 0~0.13mg/kg(FAO/WHO,1994). |
| usage limit | FEMA(mg/kg): Soft drink 7.0; Cold drink 11.0; Candy 32; Baked goods 25; pudding 22; Gum |
| Use | allyl hexanoate is temporarily allowed to use in our country edible spices, commonly used in the preparation of strawberry, apricot, peach, sweet orange, pineapple, Apple and other fruit flavor and tobacco flavor, the amount of normal production needs, generally in the chewing gum 210mg/kg; Candy 32mg/kg; Baked goods 25mg/kg; 11 mg/kg in cold drinks. propylene caproate is a kind of edible flavor that is temporarily allowed to be used in China. It is commonly used in the preparation of strawberry, apricot, peach, sweet orange, pineapple, apple and other fruit flavor and tobacco flavor. Dosage according to the normal production needs, generally in the chewing gum 210mg/kg, 32 mg/kg candy, baked food 25mg/kg, cold drink 11 mg/kg. |
| production method | (1) solid acid catalysis method. A 23.2 ml flask was charged with 0.4g (23.2 mol) of propenol, 0.2g (mol) of hexanoic acid, g of hydroquinone, 3.0g of solid superstrong TiO2/SO2-4 and 30ml of toluene. After heating to reflux for 1.5h, the water formed by the reaction was carried out by the azeotroping agent toluene. The reaction solution is cooled and filtered, and the solid acid can be used repeatedly after drying. After adding 0.1g of cuprous chloride to the filtrate, it was distilled, and 27.1g of the 186-188 ° C. Fraction was collected as allyl hexanoate, with a refractive index of n20d1.4241 and a yield of 86.9%. (2) sulfuric acid catalytic method. Under the catalysis of sulfuric acid, allyl alcohol is esterified with hexanoic acid. After the reaction is finished, it is washed with water, then neutralized with 15% Na2CO3 solution, then washed with water to neutral, and anhydrous sodium carbonate or anhydrous calcium chloride is added for high drying dehydration, after filtration, allyl hexanoate was obtained by distillation under reduced pressure. hexanoic acid and allyl alcohol are directly esterified under sulfuric acid catalysis, and then neutralized, washed with water and rectified to obtain a finished product. A variety of organic acids, mainly hexanoic acid and heptanoic acid, are produced by the nitric acid oxidation of secondary octanol. After fractionation, n-hexanoic acid is obtained, obtained by fractionation. |
| category | toxic substances |
| toxicity grade | high toxicity |
| Acute toxicity | intraperitoneal-rat LD50: 218 mg/kg; Oral-guinea pig LD50: 280 mg/kg |
| stimulation data | Skin-human 20 mg/48 h mild |
| flammability hazard characteristics | flammability; Combustion stimulus smoke |
| storage and transportation characteristics | The warehouse is ventilated and dried at low temperature; Stored separately from food raw materials |
| extinguishing agent | dry powder, foam, sand, carbon dioxide, water mist |
Last Update：2024-04-09 02:00:04
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View History
CAPROIC ACID ALLYL ESTER
C.I. Direct Yellow 62
P.R.245
RARECHEM AL BE 0964
弱酸黄3GS
RARECHEM AL BD 0212
CALCIUM METABORATE
Disperse Orange 55
INDIUM NITRATE
ACLONIFEN SOLUTION
C.I. Direct Yellow 62
P.R.245
RARECHEM AL BE 0964
弱酸黄3GS
RARECHEM AL BD 0212
CALCIUM METABORATE
Disperse Orange 55
INDIUM NITRATE
ACLONIFEN SOLUTION
Raw Materials for CAPROIC ACID ALLYL ESTER