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アセト酢酸イソブチル
アセト酢酸イソブチル · アセト酢酸2-メチルプロピル · 3-オキソブタン酸イソブチル · 3-オキソ酪酸イソブチル · イソブチルアセトアセテ-ト · 2-メチルプロピル 3-オキソブタノアート · BUTANOIC ACID, 3-OXO-, 2-METHYLPROPYL ESTER · ACIB
識別子と物理属性
| CAS No. | 7779-75-1 |
|---|---|
| 分子式 | C8H14O3 |
| 平均分子量 | 158.19 g/mol |
| 単同位体質量 | 158.09429431 g/mol |
| SMILES | CC(=O)CC(=O)OCC(C)C |
| InChIKey | ZYXNLVMBIHVDRH-UHFFFAOYSA-N |
| PubChem CID | 522677 |
| ChEBI | CHEBI:173674 |
| EC No. | 231-937-5 |
| DTXSID | DTXSID3064805 |
| 現地名 | アセト酢酸イソブチル |
化学・物理的性質
| XLogP | 1.2 |
|---|---|
| 極性表面積 | 43.4 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 5 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 149 |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 0.970.98 g/mL at 25 °C (lit.) |
| 香味料 | EU Flavoring substances |
| 溶解度 | insoluble in watersoluble in alcohol and oil(in ethanol) |
| 沸点 | 196.00 °C. @ 760.00 mm Hg196 °C84.5 °C (11 mm Hg)100 °C/22 mmHg (lit.) |
| 屈折率 | 1.422-1.432n20/D 1.424(lit.) |
| Physical Description | colourless liquidfruity tastesweet, fruity odour of brandy |
| 融点 | 177-179 °C(Solv: ethyl ether (60-29-7)) |
| FEMA | 2177 | ISOBUTYL ACETOACETATE |
| 引火点 | 173 °F |
| 貯蔵条件 | Sealed in dry,Store in freezer, under -20°C |
| 外観・状態 | 液体 |
| pKa（酸解離定数） | 10+-.0.46(Predicted) |
| 色 | クリア |
| 臭い | ジプロピレングリコール中10.00%。甘口ワイン ブランデー フルーティ |
| においのタイプ | フルーティーな |
| JECFA Number | 597 |
| BRN | 1761405 |
| InChI | 1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3 |
| InChIKey | ZYXNLVMBIHVDRH-UHFFFAOYSA-N |
| SMILES | CC(C)COC(=O)CC(C)=O || CC(C)COC(=O)CC(C)=O |
| LogP（分配係数） | 1.60 |
| CAS データベース | 7779-75-1(CAS DataBase Reference) |
| NISTの化学物質情報 | Butanoic acid, 3-oxo-, 2-methylpropyl ester(7779-75-1) |
| EPAの化学物質情報 | Butanoic acid, 3-oxo-, 2-methylpropyl ester (7779-75-1) |
化学的特性
Isobutyl acetoacetate has a sweet, winy, brandy-like odor and a sweet and slightly fruity flavor.
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 85.7% (12 of 14) of all reports.WarningH315 (14.3%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 14 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Butanoic acid, 3-oxo-, 2-methylpropyl esterButanoic acid, 3-oxo-, 2-methylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (14.3%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 2918.30.9000 |
| 化審法 | (2)-1475, (2)-1505 |
| 消防法 | 危-4-3-III |
| 貯蔵分類 | 10 - Combustible liquids |
用途
説明
Isobutyl acetoacetate has a sweet, winey, brandy-like odor and a sweet and slightly fruity flavor. May be prepared from isobutyl acetate by heating in the presence of sodium isobutylate.
使用
Isobutyl acetoacetate is used as intermediate for the production of pharmaceuticals (e.g. Nisoldipine). Product Data Sheet
製法・合成法
製造方法
From isobutyl acetate by heating in the presence of sodium isobutylate. Or by Claisen condensation of iso-ButyI acetate with Ethylacetate, using Sodium ethoxide catalyst.