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ジアセト酢酸エチル
ジアセト酢酸エチル · ジアセチル酢酸エチル · 2-アセチル-3-オキソ酪酸エチル · 2-アセチル-3-オキソブタン酸エチル · Ethyl 2-acetyl-3-oxobutanoate · AKOS MSC-0244 · ETHYL DIACETOACETATE · ETHYL DIACETYL ACETATE
識別子と物理属性
| CAS No. | 603-69-0 |
|---|---|
| 分子式 | C8H12O4 |
| 平均分子量 | 172.18 g/mol |
| 単同位体質量 | 172.07355886 g/mol |
| SMILES | CCOC(=O)C(C(C)=O)C(C)=O |
| InChIKey | YMCDYRGMTRCAPZ-UHFFFAOYSA-N |
| PubChem CID | 79063 |
| EC No. | 210-053-3 |
| DTXSID | DTXSID80209059 |
| 現地名 | ジアセト酢酸エチル |
化学・物理的性質
| XLogP | 0.3 |
|---|---|
| 極性表面積 | 60.4 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 5 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 193 |
| 沸点 | 104-105 °C/17 mmHg (lit.) |
| 密度 | 1.104 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.47(lit.) |
| 引火点 | 185 °F |
| 貯蔵条件 | Store at room temperature |
| pKa（酸解離定数） | 6.93±0.46(Predicted) |
| 外観・状態 | clear liquid |
| 色 | Colorless to Light yellow to Light orange |
| 溶解度 | 水には混和しません。 |
| BRN | 775014 |
| InChI | 1S/C8H12O4/c1-4-12-8(11)7(5(2)9)6(3)10/h7H,4H2,1-3H3 |
| InChIKey | YMCDYRGMTRCAPZ-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C(C(C)=O)C(C)=O |
| LogP（分配係数） | 2.480 (est) |
| CAS データベース | 603-69-0(CAS DataBase Reference) |
| NISTの化学物質情報 | Ethyl diacetylacetate(603-69-0) |
化学的特性
clear colorless to yellow liquid
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (89.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 規制情報 | Chemical: Butanoic acid, 2-acetyl-3-oxo-, ethyl ester |
| その他の安全情報 | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (89.1%) |
| 水環境危害等級（WGK） | 3 |
| 税関コード | 29183000 |
| 危険文句（R） | 36/37/38 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xi |
| hazard_note | Irritant |
| 安全措置（S） | 26-36/37/39-37/39 |
| 危険等級 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
使用
Ethyl diacetoacetate is used in the preparation of 3-acetyl-6-chloro-7-hydroxy-4-methylcoumarin. It is used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.
一般的な説明
Ethyl diacetoacetate reacts with o-phenylenediamine to yield 2-methylbenzimidazole perchlorate.