イソ吉草酸エチル
イソ吉草酸エチル · 3-メチル酪酸エチル · 3-メチルブタン酸エチル · 3-メチル-ブタン酸エチル · エチル=イソバレラート · エチル 3-メチルブタノアート · イソペンタン酸エチル · ETHYL 3-METHYLBUTANOATE
識別子と物理属性
| CAS No. | 108-64-5 |
|---|---|
| 分子式 | C7H14O2 |
| 平均分子量 | 130.18 g/mol |
| 単同位体質量 | 130.09937969 g/mol |
| SMILES | CCOC(=O)CC(C)C |
| InChIKey | PPXUHEORWJQRHJ-UHFFFAOYSA-N |
| PubChem CID | 7945 |
| ChEMBL | CHEMBL3183097 |
| ChEBI | CHEBI:31571 |
| EC No. | 203-602-3 |
| DTXSID | DTXSID3047057 |
| 現地名 | イソ吉草酸エチル |
化学・物理的性質
| XLogP | 1.7 |
|---|---|
| 極性表面積 | 26.3 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 4 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 86.9 |
| 脂質 | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| SpringerMaterials Properties | Boiling point |
| 香料 | Fragrance Ingredient (Ethyl isovalerate) -> IFRA transparency List |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 0.862-0.8660.864 g/mL at 25 °C (lit.) |
| 香味料 | EU Flavoring substances |
| 溶解度 | 2 mg/mL at 20 °Csoluble in propylene glycol, 1 ml in 350 ml watermiscible with alcohol, most fixed oils(in ethanol)2.00g/リットル1.76g/L at 20℃ |
| 沸点 | 131.00 to 133.00 °C. @ 760.00 mm Hg135 °C131-133 °C (lit.) |
| 融点 | -99.3 °C-99 °C (lit.) |
| 屈折率 | 1.395-1.399n20/D 1.396(lit.) |
| Physical Description | Ethyl isovalerate appears as a colorless oily liquid with a strong odor similar to apples. Less dense than water. Vapors heavier than air. May mildly irritate skin and eyes.colourless liquid/strong, fruity, vinous, apple-like odour on dilution |
| 蒸気圧 | 7.5 mm Hg ( 20 °C) |
| FEMA | 2463 | ETHYL ISOVALERATE |
| 引火点 | 80 °F |
| 貯蔵条件 | Flammables area |
| 外観・状態 | 液体 |
| 色 | 無色透明～淡黄色 |
| 臭い | ジプロピレングリコール中10.00%。フルーティーな甘いリンゴ パイナップル トゥッティ フルッティ |
| においのタイプ | フルーティーな |
| 由来生物 | synthetic |
| 臭気閾値 | 0.000013ppm |
| Merck | 14,3816 |
| JECFA Number | 196 |
| BRN | 1744677 |
| ヘンリー定数 | 1.4×10-2 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 誘電率 | 4.7(18℃) |
| 安定性 | Volatile |
| 主な用途 | フレーバーそして香料 |
| 化粧品成分の機能 | 香料 |
| InChI | 1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3 |
| InChIKey | PPXUHEORWJQRHJ-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CC(C)C |
| LogP（分配係数） | 2.47 at 23.8℃ |
| CAS データベース | 108-64-5(CAS DataBase Reference) |
| NISTの化学物質情報 | Butanoic acid, 3-methyl-, ethyl ester(108-64-5) |
| EPAの化学物質情報 | Ethyl isovalerate (108-64-5) |
化学的特性
Ethyl Isovalerate is a colorless liquid with a fruity odor reminiscent of blueberries. It occurs in fruits, vegetables, and alcoholic beverages. It is used in fruit aroma compositions.
化学性质
強い果実様，甘いリンゴ様
安全性と法規制
| GHS 分類 | WarningH226 (99.9%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P264, P280, P302+P352, P303+P361+P353, P321, P332+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1810 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Butanoic acid, 3-methyl-, ethyl esterRegulation (EC) No 1831/2003 (amended)Butanoic acid, 3-methyl-, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 3-methyl-, ethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 19-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/21772Ethyl isopentanoate: Does not have an individual approval but may be used under an appropriate group standard |
| その他の安全情報 | IMAP assessments - Butanoic acid, 3-methyl-, ethyl ester: Human health tier I assessment |
| 輸送ラベル（DOT） | Flammable Liquid |
| 火災危険 | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: |
| 健康有害性 | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: |
| 反応性グループ | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
| Reactivity Alerts | Highly Flammable |
| Reactivity Profile | ETHYL ISOVALERATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. |
| Air and Water Reactions | Highly flammable. Slightly soluble in water. |
用途
用途
有機合成原料。香料材料。
天然物の起源
Reported found in pineapple, orange juice and peel oil, bilberry, blueberry, strawberry, Swiss cheese, other cheeses, beer, cognac, rum, cider, whiskey, sherry, grape wines, cocoa, passion fruit, mango and mussels.
使用
In alcohol solution for flavoring confectionery and beverages.
一般的な説明
A colorless oily liquid with a strong odor similar to apples. Less dense than water. Vapors heavier than air. Flash point 77°F. May mildly irritate skin and eyes.
製法・合成法
調製方法
Ethyl isovalerate is produced by combining isovaleric acid and ethanol in the presence of concentrated sulfuric acid or hydrochloric acid ester followed by distillation .
製造方法
By esterification of isovaleric acid with ethyl alcohol in the presence of concentrated H2SO4.
純化方法
Wash the ester with aqueous 5% Na2CO3, then saturated aqueous CaCl2. Dry it over CaSO4 and distil. [Beilstein 2 IV 898.]