Ethyl alpha-oxobenzenebutanoate (HCID 562087)

개요

structure in first source

이름 및 식별자

우선 이름: Ethyl alpha-oxobenzenebutanoate
IUPAC: ethyl 2-oxo-4-phenylbutanoate
영어명: Ethyl 2-oxo-4-phenylbutyrate
분자식: C12H14O3
분자량: 206.24

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 6
무거운 원자 수: 15
형식 전하: 0
복잡도: 217

물리화학적 성질

끓는 점: 132 °C/2 · 132 °C/2 mmHg (lit.)
밀도: 1.091 g/mL · 1.091 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.504(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태: 기름
색상: 무색
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

화학적 성질

light yellow oily liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 2건

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%)

안전 데이터

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 23-24/25-36/37-26
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

용도Ethyl 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.

일반 설명Ethyl 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.