Ethyl 2-acetylacetoacetate (HCID 79063)

名称と識別子

優先名称: Ethyl 2-acetylacetoacetate
IUPAC: ethyl 2-acetyl-3-oxobutanoate
現地名: ジアセト酢酸エチル
英語名: Ethyl diacetoacetate
分子式: C8H12O4
分子量: 172.18

名称と別名

603-69-0Ethyl 2-acetylacetoacetateButanoic acid, 2-acetyl-3-oxo-, ethyl esterEINECS 210-053-3DTXSID80209059NSC 345RefChem:594068DTXCID50131550210-053-3Ethyl diacetoacetateEthyl 2-acetyl-3-oxobutanoateEthyl diacetylacetate

名称をさらに表示

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AKOS MSC-0244ETHYL DIACETYL ACETATEDiethyl diacetoacetateEthylDiacetoacetate>Ethyldiacetoacetate,95%Ethyl diacetoacetate,97%Ethyl 2-Acetyl-3-Oxobutanoa

K6CX8BFF7JMFCD000098642-acetyl-3-oxobutyric acid ethyl esterUNII-K6CX8BFF7JDiacetylessigsaure-athylester2-acetyl-3-oxo-butyric acid ethyl esterAcetoacetic acid, 2-acetyl-, ethyl esterSCHEMBL123766

データベース識別子

CAS: 603-69-0
PubChem CID: 79063
DTXSID: DTXSID80209059
UNII: K6CX8BFF7J
EC Number: 210-053-3
Nikkaji: J6.811J

物性

構造計算による物性

XLogP: 0.3
極性表面積: 60.4 Å²
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

物理化学的性質

沸点: 104 · 104-105 °C/17 mmHg (lit.)
比重(密度): 1.104 g/mL · 1.104 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.47(lit.)
闪点: 185 °F · 185 °F
貯蔵温度: Store at room temperature
酸解離定数(Pka): 6.93 · 6.93±0.46(Predicted)
外見: clear liquid
色: Colorless to Light yellow to Light orange
水溶解度: 水には混和しません。
BRN: 775014 · 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: 2.48 · 2.480 (est)
CAS データベース: 603 · 603-69-0(CAS DataBase Reference)
NISTの化学物質情報: Ethyl diacetylacetate(603-69-0)

化学的性質

化学的特性clear colorless to yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (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 exposure; Respiratory 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.

危険有害性情報

Regulatory InformationChemical: Butanoic acid, 2-acetyl-3-oxo-, ethyl ester

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (89.1%)

法規制情報

Regulatory InformationChemical: Butanoic acid, 2-acetyl-3-oxo-, ethyl ester

安全データ

wgk: 3
hs_code: 29183000
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

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.