ETHYL 3-METHYLBUTANOATE
ethyl isovalerate
CAS: 108-64-5
Molecular Formula: C7H14O2
ETHYL 3-METHYLBUTANOATE - Names and Identifiers
| Name | ethyl isovalerate |
| Synonyms | FEMA 2463 ETHYL ISOVALERATE ethyl isovalerate ETHYL ISOPENTANOATE Ethyl isopentanoate Ethyl 3-methylbutyrate ethyl 3-methylbutanoate ETHYL 3-METHYLBUTANOATE ETHYL BETA-METHYLBUTYRATE Isovaleriansaeureethylester ISOVALERIC ACID ETHYL ESTER Isovaleric acid ethyl ester 3-METHYL BUTYRIC ETHYL ESTER 3-Methylbutyric acid ethyl ester |
| CAS | 108-64-5 |
| EINECS | 203-602-3 |
| InChI | InChI=1/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3 |
ETHYL 3-METHYLBUTANOATE - Physico-chemical Properties
| Molecular Formula | C7H14O2 |
| Molar Mass | 130.18 |
| Density | 0.864 g/mL at 25 °C (lit.) |
| Melting Point | -99 °C (lit.) |
| Boling Point | 131-133 °C (lit.) |
| Flash Point | 80°F |
| JECFA Number | 196 |
| Water Solubility | 1.76g/L at 20℃ |
| Solubility | 2.00g/l |
| Vapor Presure | 7.5 mm Hg ( 20 °C) |
| Appearance | Liquid |
| Color | Clear colorless to pale yellow |
| Merck | 14,3816 |
| BRN | 1744677 |
| Storage Condition | Flammables area |
| Refractive Index | n20/D 1.396(lit.) |
| Physical and Chemical Properties | Characteristics of colorless transparent liquid, similar to Apple, banana aroma and sweet and sour smell. melting point -99.3 ℃ boiling point 134.7 ℃ relative density 0.8656 refractive index 1.3964 flash point 26 ℃ solubility, ether and other organic solvents, slightly soluble in water. |
| Use | Mainly used for the preparation of food flavor |
ETHYL 3-METHYLBUTANOATE - Risk and Safety
| Risk Codes | 10 - Flammable |
| Safety Description | 16 - Keep away from sources of ignition. |
| UN IDs | UN 3272 3/PG 3 |
| WGK Germany | 2 |
| RTECS | NY1504000 |
| FLUKA BRAND F CODES | 13 |
| TSCA | Yes |
| HS Code | 29156000 |
| Hazard Class | 3 |
| Packing Group | III |
ETHYL 3-METHYLBUTANOATE - Upstream Downstream Industry
| Raw Materials | Ethyl Alcohol Isovaleric acid |
ETHYL 3-METHYLBUTANOATE - Nature
Open Data Verified Data
colorless oily liquid with apple aroma. With ethanol, ether, benzene and most non-volatile oil miscible, slightly soluble in water and glycerol.
Last Update：2024-01-02 23:10:35
ETHYL 3-METHYLBUTANOATE - Hair-making
Open Data Verified Data
from isovaleric acid and ethanol in sulfuric acid catalyzed direct esterification, water washing, drying, fractionation. Also from isobutyronitrile and ethanol in sulfuric acid catalysis, heating reflux, neutralization, washing, separation, fractionation.
Last Update：2022-01-01 10:07:38
ETHYL 3-METHYLBUTANOATE - Use
Open Data Verified Data
for the preparation of apples, strawberries, pineapple, bananas, nuts, grapes, pears, tropical fruits and other food flavor and tobacco flavor; Also trace for the daily chemical flavor, the role of the head fragrance. In the amount of 80~430mg/kg; 29mg/kg candy; Baked food 27mg/kg; Cold drinks in 7. 5 mg/kg; 5.0 mg/kg in pudding; 4 in soft drinks. 9 mg/kg.
Last Update：2022-01-01 10:07:38
ETHYL 3-METHYLBUTANOATE - Reference Information
| FEMA | 2463 | ETHYL ISOVALERATE |
| olfactory Threshold | 0.000013ppm |
| LogP | 2.47 at 23.8℃ |
| 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 | a sample of about 1.5G was accurately weighed and determined according to Ester determination method (OT-18)I, Method II. The equivalence factor (e) in the calculation is taken as 65.10. Or according to GT-10-4, with non-polar column method. |
| toxicity | ADI is not specified (FAO/WHO,1994). GRAS(F-EMA). LD50 7031mg/kg (rabbit, oral). |
| usage limit | FEMA(mg/kg): Soft drink 4.9; Cold drink 7.5; Candy 29; Baked goods 27; pudding 5.0; Gum 80~430; Condiment 1.0. Moderate limits (FDA §:t72.515,2000). |
| Use | mainly used for the preparation of food flavor occasionally used in cosmetics flavor, in order to increase the diffusion power of head flavor. Can be used in a large number of food flavors, mainly in the apple, pineapple and rum. It is also good to use its fruit aroma in gum. It is also occasionally used for tobacco flavor. GB 2760-96 provides for the permitted use of flavorants. Mainly used for the preparation of apple, pineapple and a variety of fruit flavor. ethyl isovalerate is a food flavor permitted by the hygienic standard for the use of food additives in China. It is mainly used for the preparation of pineapple, apple, lemon, grape and other fruit-based food flavors. 80 ~ 430mg/kg of gum, 29mg/kg of candy, 27mg/kg of baked goods, 7.5mg/kg of cold drinks, 5.0mg/kg of pudding; 4.9mg/kg in soft drinks. This product has similar Apple, Mulberry aroma, used as essential oil, spices, artificial fruit flavor, can also be used in food and tobacco. This product can also be used as a solvent. |
| production method | is industrially derived from the reaction of isovaleric acid and ethanol catalyzed by sulfuric acid or hydrochloric acid. It can also be obtained by heating isobutyronitrile, ethanol and sulfuric acid under reflux for 10 hours, separating the ester layer and fractionating it. The product was obtained by direct esterification of isovaleric acid with ethanol under sulfuric acid catalysis, after the reaction mixture was cooled, neutralized with sodium carbonate, washed with water, dried and fractionated. (CH3) 2ch2cooh CH3CH2OH[H2SO4]→(CH3) 2ch2cooch2ch3 H2O can also be treated with isobutyronitrile and ethanol under sulfuric acid catalysis, heated to reflux for 10h, neutralized and washed with water, the ester layer was separated and fractionated to obtain the final product. obtained by esterification of isovaleric acid with ethanol in the presence of concentrated sulfuric acid or hydrochloric acid followed by distillation. |
| category | flammable liquid |
| toxicity grade | low toxicity |
| Acute toxicity | oral-rabbit LD50: 7031 mg/kg |
| stimulation data | Skin-rabbit 500 mg/24 h mild |
| flammability hazard characteristics | in case of open flame, high temperature, flammable oxidant; Combustion stimulus smoke |
| storage and transportation characteristics | The warehouse is ventilated and dried at low temperature; It is stored separately from the oxidant |
| extinguishing agent | dry powder, dry sand, carbon dioxide, foam, 1211 extinguishing agent |
Last Update：2024-04-09 21:04:16
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Raw Materials for ETHYL 3-METHYLBUTANOATE