イソ吉草酸イソアミル
イソ吉草酸イソアミル · イソアミル=イソバレラート · りんご油 · 3-メチル酪酸3-メチルブチル · イソ吉草酸イソペンチル · 3-メチルブタン酸3-メチルブチル · アップル油 · イソバレリアン酸イソアミル
識別子と物理属性
| CAS No. | 659-70-1 |
|---|---|
| 分子式 | C10H20O2 |
| 平均分子量 | 172.26 g/mol |
| 単同位体質量 | 172.14632988 g/mol |
| SMILES | CC(C)CCOC(=O)CC(C)C |
| InChIKey | XINCECQTMHSORG-UHFFFAOYSA-N |
| PubChem CID | 12613 |
| ChEMBL | CHEMBL3189076 |
| ChEBI | CHEBI:31727 |
| EC No. | 211-536-1 |
| DTXSID | DTXSID8044757 |
| 現地名 | イソ吉草酸イソアミル |
化学・物理的性質
| XLogP | 3.1 |
|---|---|
| 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 | 6 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 128 |
| 脂質 | Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701] |
| SpringerMaterials Properties | Boiling point |
| 香料 | Fragrance Ingredient (Isoamyl isovalerate) -> IFRA transparency List |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 0.851 - 0.8570.854 g/mL at 25 °C (lit.) |
| 香味料 | EU Flavoring substances |
| 溶解度 | Soluble in most fixed oils, slightly soluble in propylene glycol, insoluble in water1ml in 6ml 70% ethanol (in ethanol)0.016g/l48.1mg/L at 20℃ |
| 沸点 | 190.00 to 191.00 °C. @ 760.00 mm Hg192 °C192-193 °C (lit.) |
| 屈折率 | 1.411 - 1.414n20/D 1.412(lit.) |
| Physical Description | LiquidColourless liquid with a fruity apple-like odour |
| 融点 | -58.15°C |
| 蒸気圧 | 0.8 hPa (20 °C) |
| FEMA | 2085 | ISOAMYL ISOVALERATE |
| 引火点 | 152 °F |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | clear liquid |
| 色 | Colorless to Almost colorless |
| 臭い | 100.00%で。甘いフルーティーな緑の熟したリンゴ ジャミー トロピカル |
| においのタイプ | フルーティーな |
| 由来生物 | synthetic |
| Merck | 14,5121 |
| JECFA Number | 50 |
| ヘンリー定数 | 4.0×10-3 mol/(m3Pa) at 25℃, Yaws (1999) |
| 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/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3 |
| InChIKey | XINCECQTMHSORG-UHFFFAOYSA-N |
| SMILES | CC(C)CCOC(=O)CC(C)C |
| LogP（分配係数） | 3.8 at 35℃ |
| CAS データベース | 659-70-1(CAS DataBase Reference) |
| NISTの化学物質情報 | Butanoic acid, 3-methyl-, 3-methylbutyl ester(659-70-1) |
| EPAの化学物質情報 | 3-Methylbutyl isovalerate (659-70-1) |
化学的特性
Isoamyl isovalerate has a fruity, sweet, apple, apricot, mango-characteristic fruity odor and sweet-apple-like flavor.
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 0.7% (12 of 1739) of reports.H411 (97.1%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P273, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1739 reports by companies from 6 notifications to the ECHA C&L Inventory. |
|---|---|
| 規制情報 | Chemical: Butanoic acid, 3-methyl-, 3-methylbutyl esterRegulation (EC) No 1831/2003 (amended)REACH registered substance: 3-methylbutyl isovalerate (EC: 211-536-1)Butanoic acid, 3-methyl-, 3-methylbutyl ester: 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-, 3-methylbutyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Aquatic Chronic 2 (97.1%) |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | NY1508000 |
| 毒性 | LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg |
| 税関コード | 2915 60 90 |
| 危険文句（R） | 36/37/38 |
| 化審法 | (2)-776 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xi |
| 安全措置（S） | 26-36/37/39 |
| 危険等級 | Aquatic Chronic 2 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
用途
医薬原料、果実エッセンス
説明
Isoamyl isovalerate has a characteristic fruity odor and a sweet apple-like flavor. May be prepared by passing vapors of isoamyl alcohol and isovaleric aldehyde over a copper uranium based catalyst at 240 - 280°C in the presence of hydrogen.
天然物の起源
Reported found in the ether oil from leaves of Eucalyptus microcorys, angelica root oil and mastic gum leaf and fruit oils. Also reported in wine, oil of hop, olive oil, banana, tomato, peppermint and spearmint oil, beer, rum, whiskies, cider, sherry, plum, quince, cherimoya and lamb’s lettuce.
使用
As apple essence for flavoring liqueurs and candy.
一般的な説明
Isoamyl isovalerate is an apple flavor volatile compound mainly found in apple and banana. It is used as a flavoring agent in chewing gums, candies and baked goods.
製法・合成法
調製方法
3-Methylbutyl 3-methylbutanoate can be produced by:1) direct esterification of iso-Amyl alcohol with iso-Valerie acid under azeotropic conditions. 2) controlled oxidation of iso-Amyl alcohol with Potassium bichromate-Sulfuric acid mixture.
製造方法
By passing vapors of isoamyl alcohol and isovaleric aldehyde over a copper–uranium-based catalyst at 240 to 280°C in the presence of hydrogen