CAS 64920-29-2 Ethyl alpha-oxobenzenebutanoate (HCID 562087)

概要

structure in first source

名称と識別子

優先名称: Ethyl alpha-oxobenzenebutanoate
IUPAC: ethyl 2-oxo-4-phenylbutanoate
現地名: 2-オキソ-4-フェニル酪酸エチル
英語名: Ethyl 2-oxo-4-phenylbutyrate
分子式: C12H14O3
分子量: 206.24

名称と別名

Ethyl 2-oxo-4-phenylbutyrate64920-29-2Ethyl BenzylpyruvateDTXSID10577935YNU9LPT51DTXCID2031582OPBE compoundRefChem:596127Ethyl alpha-oxobenzenebutanoate265-276-9Ethyl 2-oxo-4-phenylbutanoateETHYL-2-OXO-4-PHENYLBUTYRATE

名称をさらに表示

2-オキソ-4-フェニル酪酸エチルエチル=2-オキソ-4-フェニルブチラートベンジルピルビン酸エチルα-オキソベンゼンブタン酸エチル4-フェニル-2-オキソ酪酸エチル2-オキソ-4-フェニルブタン酸エチルα-オキソベンゼン酪酸エチル4-フェニル-2-オキソ酪酸エチルエステルエチル=2-オキソ-4-フェニルブチラート (93%)エチル 2-オキソ-4-フェニルブタノアート4-フェニル-2-オキソブタン酸エチルKETO ESTEREthyl 2-oxy-butyrate2-oxo-4-phenylhexanoate2 - oxo -4 - ethyl benzeneETHYL-2-OXO-4-PHENYLBUTRATEEthy 2-oxo-4-phenylbutyrateEthyl α-oxobenzenebutanoateEthyl-2-oxo-4-pheny1Butyrate

MFCD00037533ethyl 2-oxo-4-phenyl-butanoate2-oxo-4-phenylbutanoic acid ethyl ester2-Oxo-4-phenylbutyric Acid Ethyl EsterEthyl 2-oxo-4-phenylbutyrate (>90%)2-oxo-4-phenyl butyric acid ethyl esterEthyl 2-oxo-4-phenylbutanoate #AC8658

データベース識別子

CAS: 64920-29-2
PubChem CID: 562087
DTXSID: DTXSID1057793
ChEMBL: CHEMBL3183364
UNII: 5YNU9LPT51
EC Number: 265-276-9
Nikkaji: J138.296I

物性

構造計算による物性

XLogP: 2.3
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: 6
重原子数: 15
形式電荷: 0
複雑度: 217

物理化学的性質

沸点: 132 °C/2 · 132 °C/2 mmHg (lit.)
比重(密度): 1.091 g/mL · 1.091 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.504(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、酢酸エチル（微量）
外見: 油
色: 無色
BRN: 2725083 · 2725083
InChI: InChI=1S/C12H14O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKey: STPXIOGYOLJXMZ-UHFFFAOYSA-N
SMILES: C(C1C=CC=CC=1)CC(=O)C(=O)OCC
CAS データベース: 64920 · 64920-29-2(CAS DataBase Reference)

化学的性質

化学的特性light yellow oily liquid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 80% (4 of 5) of all reports.

Warning

H315 (20%): 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 5 reports by companies from 2 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

Status: Active Update: 19-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18726

Benzenebutanoic acid, .alpha.-oxo-, ethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (20%)

安全データ

wgk: 3
risk_code: 36/37/38
化審法: 新規公示化学物質（2011年3月31日以前届出）
hazard_code: Xi
safety_code: 23-24/25-36/37-26
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 2 件

使用Ethyl 2-oxo-4-phenylbutyrate may be used in the synthesis of ethyl (R)-2-hydroxy-4-phenylbutyrate, an important chiral precursor for angiotensin-converting enzyme (ACE) inhibitor.

一般的な説明Ethyl 2-oxo-4-phenylbutyrate is an aliphatic α-ketoester. Bioreduction of ethyl 2-oxo-4-phenylbutyrate is reported to yield ethyl (R)-2-hydroxy-4-phenylbutanoate. The effect of ionic liquid on the asymmetric reduction of ethyl 2-oxo-4-phenylbutyrate by Saccharomyces cerevisiae has been reported. Asymmetric reduction of ethyl 2-oxo-4-phenylbutyrate using a bacterial reductase is reported. Enantioselective hydrogenation of ethyl 2-oxo-4-phenylbutyrate using homogeneous Rh-diphosphine and heterogeneous Pt/Al2O3-cinchona catalysts has been reported.