4-フェニル-2,4-ジオキソブタン酸エチル

2,4-Dioxo-4-phenyl-butyric acid ethyl ester

HCID 226503CAS 6296-54-4

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)C(=O)CC(=O)c1ccccc1
InChIKey: UVJQQYMWMAISMQ-UHFFFAOYSA-N
分子式: C12H12O4
平均分子量: 220.22 g/mol
単同位体質量: 220.07355886

名称と識別子

優先名称: 2,4-Dioxo-4-phenyl-butyric acid ethyl ester
IUPAC: ethyl 2,4-dioxo-4-phenylbutanoate
現地名: 4-フェニル-2,4-ジオキソブタン酸エチル
英語名: ETHYL 2,4-DIOXO-4-PHENYLBUTANOATE
分子式: C12H12O4
分子量: 220.22

名称と別名

2,4-dioxo-4-phenyl-butyric acid ethyl esterRefChem:443859692-382-6Ethyl 2,4-dioxo-4-phenylbutanoate6296-54-4Ethyl 4-phenyl-2,4-dioxobutanoateMFCD01935977Ethyl 4-phenyl-2,4-dioxobutyrateEthyl benzoylpyruvateNSC17049DTXSID00280466CX1220

名称をさらに表示

4-フェニル-2,4-ジオキソブタン酸エチルエチル 4-フェニル-2,4-ジオキソブタノアートethyl 2,4-dioxo-4-phenylbutyrateEthyl α,γ-dioxobenzenebutanoateEthyl 4-phenyl-2,4-dioxobutanoate 97%a,g-Dioxo-benzenebutanoic acid ethyl esterBenzenebutanoic acid, α,γ-dioxo-, ethyl esterBenzenebutanoic acid, .alpha.,.gaMMa.-dioxo-, ethyl ester

NSC 17049NSC-17049STK693411AKOS000118379CS-W0131464-(phenyl)-2,4-dioxo-butyric acid ethyl esterZ104341102Ethyl 2,4-dioxo-4-phenyl-butanoate

データベース識別子

CAS: 6296-54-4
PubChem CID: 226503
DTXSID: DTXSID00280466
EC Number: 692-382-6
Nikkaji: J1.423.543D

物性

構造計算による物性

XLogP: 1.8
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: 6
重原子数: 16
形式電荷: 0
複雑度: 277

物理化学的性質

融点: 36 · 36-41 °C
沸点: 167 °C · 167 °C(Press: 5 Torr)
比重(密度): 1.173 · 1.173±0.06 g/cm3(Predicted)
闪点: 110 °C · 110 °C
貯蔵温度: Inert atmosphere,Room Temperature
外見: solid
酸解離定数(Pka): 6.02 · 6.02±0.23(Predicted)
色: Yellow
InChI: InChI=1S/C12H12O4/c1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKey: UVJQQYMWMAISMQ-UHFFFAOYSA-N
SMILES: C1(C=CC=CC=1)C(=O)CC(=O)C(=O)OCC

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.