3-methyl-butanoicacid3-methyl-butylester
isoamyl isovalerate
CAS: 659-70-1
Molecular Formula: C10H20O2
3-methyl-butanoicacid3-methyl-butylester - Names and Identifiers
| Name | isoamyl isovalerate |
| Synonyms | Appleoil Apple oil Isoamyl valerianate isoamyl isovalerate Iso Amyl Isovalerate n-Amyl-iso-valerianat Isovaleric acid isoamyl ester 3-methylbutyl 3-methylbutanoate (3-methyl-1-butyl)3-methylbutanoate 3-methylbutanoicacid3-methylbutylester 3-methyl-butanoicaci3-methylbutylester 3-methyl-butanoicacid3-methyl-butylester Butanoicacid,3-methyl-,3-methylbutylester |
| CAS | 659-70-1 |
| EINECS | 211-536-1 |
| InChI | InChI=1/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3 |
3-methyl-butanoicacid3-methyl-butylester - Physico-chemical Properties
| Molecular Formula | C10H20O2 |
| Molar Mass | 172.26 |
| Density | 0.854 g/mL at 25 °C (lit.) |
| Melting Point | -58.15°C |
| Boling Point | 192-193 °C (lit.) |
| Flash Point | 152°F |
| JECFA Number | 50 |
| Water Solubility | 48.1mg/L at 20℃ |
| Solubility | 0.016g/l |
| Vapor Presure | 0.8 hPa (20 °C) |
| Appearance | clear liquid |
| Color | Colorless to Almost colorless |
| Merck | 14,5121 |
| Storage Condition | Sealed in dry,Room Temperature |
| Refractive Index | n20/D 1.412(lit.) |
| Physical and Chemical Properties | Clear liquid. With apple, banana and other fruit aroma. Density 0.8584. Boiling point 191~194 deg C. Refractive index 1.4131(19 degrees C). Soluble in ethanol, ether, benzene and other organic solvents, difficult to dissolve in water. Minimal toxicity, but slightly irritating. |
| Use | As a solvent for flavor and paint |
3-methyl-butanoicacid3-methyl-butylester - Risk and Safety
| Hazard Symbols | Xi - Irritant |
| Risk Codes | 36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. |
| WGK Germany | 2 |
| RTECS | NY1508000 |
| HS Code | 2915 60 90 |
| Toxicity | LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg |
3-methyl-butanoicacid3-methyl-butylester - Nature
Open Data Verified Data
colorless or yellowish transparent liquid with apple aroma. Soluble in ethanol, ether and other organic solvents, difficult to dissolve in water.
Last Update：2024-01-02 23:10:35
3-methyl-butanoicacid3-methyl-butylester - Preparation Method
Open Data Verified Data
prepared from isoamyl alcohol separated from fusel oil by esterification with isovalerate. Alternatively, isoamyl isovalerate can be synthesized by direct electrolytic oxidation of isoamyl alcohol.
Last Update：2022-01-01 10:07:10
3-methyl-butanoicacid3-methyl-butylester - Use
Open Data Verified Data
isoamyl isovalerate is widely used in the preparation of apple, strawberry, peach, raspberry, currant, pineapple, banana, kiwi, grape, apricot, cherry, mango, Rubus, walnut, xianginglan beans, bubble gum and other food essences, also used in the flavor of champagne, rum and tobacco flavor. In general, 390mg/kg in chewing gum, 33mg/kg in candy; 41mg/kg in baked food; 14 mg/kg in cold drinks.
Last Update：2022-01-01 10:07:11
3-methyl-butanoicacid3-methyl-butylester - Reference Information
| FEMA | 2085 | ISOAMYL ISOVALERATE |
| LogP | 3.8 at 35℃ |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| content analysis | sample 1.5g was weighed accurately and determined according to Method 1 of the ester determination method (OT-18). The equivalent factor (e) in the calculation is taken as 86,14. Or according to Gas chromatography (GT-10-4) using non-polar column method. |
| toxicity | GRAS(FEMA). LD50 13956 mg/kg (rabbit, oral). |
| usage limit | FEMA(mg/kg): Soft drink 8.5; Cold drink 14; Candy 33; Baked goods 41; pudding 1.0~61; Gum |
| Use | for the preparation of food, daily flavor beverages, cold drinks, etc. Dosage 0.05% ~ 0.1%. it can be used as a modifier for Hawthorn flower type, Apple flower type and other flavors. Is the preparation of edible apple flavor of the main spices. It is also suitable for other food flavors such as pineapple, banana, apricot, cherry, honey, peach, mango, Rubus, strawberry, walnut, gooseberry, vanilla bean, etc, in rum-type wine. Tobacco flavor is also used. GB 2760-96 provides for the permitted use of flavorants. Mainly used in the preparation of apple, apricot, cherry, peach, mango, raspberry, strawberry, walnut, banana and Berry and wine, tobacco and other flavors. isoamyl isovalerate is a kind of edible flavor that is allowed to be used in China. It is widely used in the preparation of banana, apple, peach and other fruit flavor, in general, 390mg/kg in chewing gum; 41mg/kg in baked food; 33mg/kg in candy; 14mg/kg in cold drink. isoamyl isovalerate is a kind of edible flavor that is allowed to be used in China. It is widely used in the preparation of banana, apple, peach and other fruit flavor. Dosage according to the normal production needs, generally in the gum 390mg/kg, baked food 41mg/kg, Candy 33mg/kg, 14g/kg in cold drinks. as a solvent for flavor and paint It is mainly used as food flavor. The product as a food flavoring agent used in a wide range, commonly used in the modulation of apple, banana, peach and other fruit flavor. The largest amount of food is about 500ppm, the product can also be used in the synthesis of medicine, solvent. |
| production method | sulfuric acid was added to a mixture of isovaleric acid and isoamyl alcohol and heated to reflux, after separation, the remaining free acid is neutralized with alkali, and then refined by distillation, or the mixture of isoamyl alcohol and concentrated sulfuric acid is oxidized by potassium dichromate, and the resulting isovaleric acid is obtained by esterification with isoamyl alcohol. (1) electrolytic oxidation. Using isoamyl alcohol as raw material, the product was synthesized by direct electrolytic oxide. Add 23.8g(0.28mol) isoamyl alcohol, 30mL 11.6% sulfuric acid solution in the anode chamber and 5% sulfuric acid solution in the cathode chamber at 26-33 ℃ with appropriate stirring, energization reaction. After completion of the electrolysis, the aqueous layer was separated and extracted three times with 30ml of ether each time. The extract was distilled off with ether and then combined with the organic layer. Finally, it was dried and fractionated with anhydrous sodium sulfate, and 16.8g of the fraction at 191-194 ° C. Was collected, and the refractive index n20d1.4136 was isolated in a yield of 70.6%. (2) esterification method. Isoamyl alcohol isolated from fusel oil was used as raw material. Isoamyl alcohol, isovaleric acid and sulfuric acid were successively added to the reaction vessel, and the reaction was heated to reflux for several hours. After cooling, the product was distilled under reduced pressure after drying with anhydrous calcium chloride. electrolytic oxidation with isoamyl alcohol as raw material, direct electrolytic oxidation synthesis to get the finished product. In the diaphragm cell, 23.8g(0.28mol) of isoamyl alcohol, 30ml of a 11.6% aqueous solution of sulfuric acid was added to the anode chamber, and 5% sulfuric acid solution was added to the cathode chamber. At 26-33 °c, appropriate stirring, electrical reaction. After completion of the electrolysis, the aqueous layer was separated and extracted three times with 30ml of ether each time. The extract was distilled off with ether and then combined with the organic layer. Finally, it was dried and fractionated with anhydrous sodium sulfate, and 191g of the fraction at 194-16.8 ° C. Was collected. The isolated yield was 70.6%, and the refractive index nD20 was 1.4136. 2C5H11O4 [electrolysis] → C4H9COOC5H11 esterification method to fusel oil separation of isoamyl alcohol as raw material. Isoamyl alcohol, isovaleric acid and sulfuric acid were successively added to the reaction vessel, and the reaction was heated to reflux for several hours. After cooling, it was neutralized with 10% NaOH solution, washed with water until neutral, finally dried with anhydrous calcium chloride and distilled under reduced pressure to obtain the product. C4H9COOH + C5H11OH[H2SO4]→ C4H9COOC5H11 + H2O isoamyl alcohol isolated from fusel oil and isovaleric acid purified from isoamyl alcohol by two oxidation followed by sulfuric acid esterification. A vapor of isoamyl alcohol and isovaleraldehyde (240-280 ° C.) is passed through a copper-uranium catalyst column in the presence of hydrogen. |
Last Update：2024-04-09 02:00:10
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