イソ酪酸エチル
イソ酪酸エチル · エチルイソブチレ-ト · 2-メチルプロパン酸エチル · エチル=イソブチラート · エチル 2-メチルプロパノアート · 2-メチルプロピオン酸エチル · ETHYL 2-METHYLPROPANOATE · PROPANOIC ACID, 2-METHYL-, ETHYL ESTER
識別子と物理属性
| CAS No. | 97-62-1 |
|---|---|
| 分子式 | C6H12O2 |
| 平均分子量 | 116.16 g/mol |
| 単同位体質量 | 116.08372962 g/mol |
| SMILES | CCOC(=O)C(C)C |
| InChIKey | WDAXFOBOLVPGLV-UHFFFAOYSA-N |
| PubChem CID | 7342 |
| ChEMBL | CHEMBL295870 |
| ChEBI | CHEBI:87303 |
| EC No. | 202-595-4 |
| DTXSID | DTXSID7047728 |
| 現地名 | イソ酪酸エチル |
化学・物理的性質
| XLogP | 1.5 |
|---|---|
| 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 | 3 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 76.6 |
| 物質分類 | Other Classes -> Esters, OtherFlammable agents - 3rd degree |
| 脂質 | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| SpringerMaterials Properties | Boiling point |
| 香料 | Fragrance Ingredient (Ethyl isobutyrate) -> IFRA transparency List |
| LogP（分配係数） | 1.55 |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 0.862-0.8680.865 g/mL at 25 °C (lit.) |
| 香味料 | EU Flavoring substances |
| 溶解度 | very soluble in ether1 ml in 1 ml 95% alcohol (in ethanol)アルコール：混和性（点灯）混和しないか、水に混ざりにくい。アルコールに可溶。 |
| 引火点 | less than 70 °F (NFPA, 2010)57 °F |
| 沸点 | 112.00 to 113.00 °C. @ 760.00 mm Hg112-113 °C112-113 °C (lit.) |
| 融点 | -88.2 °C-88°C |
| 蒸気密度 | 4.01 (vs air) |
| 蒸気圧 | 40 mm Hg ( 33.8 °C) |
| 屈折率 | n20/D 1.387(lit.) |
| FEMA | 2428 | ETHYL ISOBUTYRATE |
| 貯蔵条件 | Flammables area |
| 外観・状態 | 液体 |
| 色 | 無色透明 |
| 臭い | ジプロピレングリコール中10.00%。甘い空気のようなフルーティーなアルコールのフーゼル ラミー |
| においのタイプ | フルーティーな |
| 由来生物 | synthetic |
| 臭気閾値 | 0.000022ppm |
| Merck | 14,3814 |
| JECFA Number | 186 |
| BRN | 773846 |
| ヘンリー定数 | 1.5×10-2 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 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/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3 |
| InChIKey | WDAXFOBOLVPGLV-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C(C)C |
| LogP（分配係数） | 1.8 at 22.9℃ |
| CAS データベース | 97-62-1(CAS DataBase Reference) |
| NISTの化学物質情報 | Propanoic acid, 2-methyl-, ethyl ester(97-62-1) |
| EPAの化学物質情報 | Ethyl isobutyrate (97-62-1) |
化学的特性
Ethyl isobutyrate has a fruity aromatic odor.
安全性と法規制
| GHS 分類 | DangerH225 (> 99.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1699 reports by companies from 10 notifications to the ECHA C&L Inventory.H225: Highly Flammable liquid and vapor [Danger Flammable liquids] |
|---|---|
| 規制情報 | Chemical: Propanoic acid, 2-methyl-, ethyl esterRegulation (EC) No 1831/2003 (amended)Status: Active Update: 29-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/20388Ethyl isobutyrate: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| その他の安全情報 | IMAP assessments - Propanoic acid, 2-methyl-, ethyl ester: Human health tier I assessment |
| 輸送ラベル（DOT） | Flammable Liquid |
| 火災危険 | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. |
| 健康有害性 | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:· May cause toxic effects if inhaled or absorbed through skin. |
| 有害性の概要 | A moderate skin irritantIntraperitoneal LD50 (mouse) = 800 mg/kg[RTECS] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Alfa Aesar MSDS] |
| 輸送番号・ガイド（DOT） | 2385 129 |
| 反応性グループ | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
| Reactivity Alerts | Highly Flammable |
| Reactivity Profile | 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. |
| DOT Hazard Classification | Ethyl isobutyrateUN2385Class 3 Flammable and combustible liquid (49 eCFR § 173.120)PG II: the degree of danger presented by the material is medium |
| Air and Water Reactions | Highly flammable. Insoluble in water. |
| 消火 | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]: |
| 漏出応急措置 | · CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. |
| 応急処置 | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:General First Aid: |
| 暴露管理・個人防護 | · Wear positive pressure self-contained breathing apparatus (SCBA). |
| 非火災時の漏出対応 | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]: |
| Isolation and Evacuation | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:Immediate precautionary measure |
| Personal Protective Equipment (PPE) | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]: |
| Emergency Response Planning Guidelines | CAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient. |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | NQ4675000 |
| 輸送番号（UN） | UN 2385 |
| 税関コード | 29156000 |
| 危険文句（R） | 11-36/37/38 |
| 化審法 | (2)-779 |
| 消防法 | 危-4-1-II |
| 危険表示 | F,Xi |
| 安全措置（S） | 16-26-36-36/37/39 |
| 危険等級 | 3Flam. Liq. 2 |
| 包装等級 | II |
| 貯蔵分類 | 3 - Flammable liquids |
用途
用途
香味料、香料の製造
天然物の起源
Reported found in apple juice, banana, chocolate, cognac, Concord grape, honey, apricot, orange, pineapple, rum, strawberry, strawberry oil, watermelon, whiskey, champagne wine, grape wine, beer, port, passion fruit wine, sherry wine, orange juice, papaya, mango, kiwi fruit, quince, spineless monkey orange (Strychnos madagasc.), spearmint oil and Parmesan cheese.
使用
Ethyl Isobutyrate is a synthetic flavoring agent that is a stable, colorless liquid of dry, fruity odor. it should be stored in tin, glass, or resin-lined containers. it is used to give fruity effects to flavors for applications in candy, baked goods, and beverages at 10–100 ppm.
一般的な説明
Ethyl isobutyrate appears as a colorless volatile liquid with a fruity, aromatic odor. Less dense than water and insoluble in water. Vapors heavier than air. May irritate skin and eyes. Used to make flavoring extracts and other chemicals.
製法・合成法
製造方法
By esterification of ethanol with isobutyric acid under azeotropic conditions.
純化方法
Wash the ester with aqueous 5% Na2CO3, then with saturated aqueous CaCl2. Dry it over CaSO4 and distil. [Beilstein 1 IV 846.]