Butanoic acid, 2-ethyl-3-oxo-, ethyl ester (HCID 79065)

名称と識別子

優先名称: Butanoic acid, 2-ethyl-3-oxo-, ethyl ester
IUPAC: ethyl 2-ethyl-3-oxobutanoate
現地名: 2-エチル-3-オキソ酪酸エチル
英語名: Ethyl 2-ethylacetoacetate
分子式: C8H14O3
分子量: 158.2

名称と別名

Ethyl 2-ethylacetoacetate607-97-62-Ethylacetoacetic Acid Ethyl EsterButanoic acid, 2-ethyl-3-oxo-, ethyl esterEthyl ethylacetoacetateEINECS 210-151-62-Ethyl-3-oxobutanoic acid ethyl esterAI3-06006DTXSID40862285RefChem:122087DTXCID60811073210-151-6

名称をさらに表示

2-エチル-3-オキソ酪酸エチル2-アセチル酪酸エチル2-アセチルブタン酸エチル2-エチルアセト酢酸エチル2-エチル-3-オキソブタン酸エチルエチル-α-エチルアセトアセテ-ト2‐エチルアセト酢酸エチルEthyl a-acetylbutyrateETHYL ETHYL ACETOACETATEETHYL 2-ETHYLACETOACETATETHYL A-ETHYLACETOACETATEEthyl 2-ethylacetylacetate

OKANYBNORCUPKZ-UHFFFAOYSA-NEthyl 2-ethyl-3-oxobutanoateEthyl 2-acetylbutyrateEthyl 2-ethyl-3-ketobutyrateMFCD00039898ethyl-2-ethylacetoacetateEthyl alpha-acetylbutyrateEthyl alpha-ethylacetoacetate

データベース識別子

CAS: 607-97-6
PubChem CID: 79065
DTXSID: DTXSID40862285
UNII: Y65CB79AQC
EC Number: 210-151-6
Nikkaji: J44.189I

物性

構造計算による物性

XLogP: 1.3
極性表面積: 43.4 Å²
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: 151

実験および物理化学的性質

Flavoring AgentsEU Flavoring substances

物理化学的性質

融点: 170 °C · 170 °C (decomp)
沸点: 87 · 87-189 °C/743 mmHg (lit.)
比重(密度): 0.981 g/mL · 0.981 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.421(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、メタノール（微量）
酸解離定数(Pka): 12.02 · 12.02±0.46(Predicted)
外見: 液体
色: 無色～淡黄色
臭い (Odor): 100 %で。フルーティー、ワインっぽい、グリーン · 100.00%で。フルーティー、ワインっぽい、グリーン
においのタイプ: フルーティーな
BRN: 636286 · 636286
Henry's Law Constant: 3.4 · 3.4×100 mol/(m3Pa) at 25℃, Hilal et al. (2008)
InChI: 1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3
InChIKey: OKANYBNORCUPKZ-UHFFFAOYSA-N
SMILES: CCOC(=O)C(CC)C(C)=O
LogP: 1.595 · 1.595 (est)
CAS データベース: 607 · 607-97-6(CAS DataBase Reference)
NISTの化学物質情報: 2 · Butanoic acid, 2-ethyl-3-oxo-, ethyl ester(607-97-6)
EPAの化学物質情報: 2 · Ethyl 2-ethylacetoacetate (607-97-6)

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1290) of reports.

Warning

H315 (> 99.9%): Causes skin irritation [Warning Skin corrosion/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 1290 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Butanoic acid, 2-ethyl-3-oxo-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (> 99.9%)

安全データ

wgk: 1
tsca: TSCA listed
hs_code: 29183000
risk_code: 36/37/38
化審法: (2)-1505
消防法: 危-4-2-III
hazard_code: Xi
safety_code: 23-24/25-36-26
hazard_class: IRRITANT
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationButanoic acid, 2-ethyl-3-oxo-, ethyl ester: INACTIVE

応用分野

使用Ethyl 2-ethylacetoacetate was used in the synthesis of 2-alkylidenetetrahydrofurans, diphenyllead(IV) thiosemicarbazonates and pyrazolonates. It was used as starting reagent in the synthesis of 2-ethylfumaric acid.