Ethyl 4-oxocyclohexanecarboxylate (HCID 317638)

개요

Ethyl 4-oxocyclohexanecarboxylate is an ethyl ester resulting from the formal condensation of the carboxy group of 4-oxocyclohexanecarboxylic acid with ethanol. It is a member of cyclohexanones, an ethyl ester and a cyclohexanecarboxylate ester. It is functionally related to a 4-oxocyclohexanecarboxylic acid.

이름 및 식별자

우선 이름: Ethyl 4-oxocyclohexanecarboxylate
IUPAC: ethyl 4-oxocyclohexane-1-carboxylate
영어명: Ethyl 4-oxocyclohexanecarboxylate
분자식: C9H14O3
분자량: 170.21

이름 및 동의어

Ethyl 4-oxocyclohexanecarboxylate17159-79-4ethyl 4-oxocyclohexane-1-carboxylate4-(Ethoxycarbonyl)-1-cyclohexanoneEthyl 4-Cyclohexanonecarboxylate4-oxo-cyclohexanecarboxylic acid ethyl ester8L96JCJ75YEC 628-731-6NSC 250674NSC-2506744-ketocyclohexanecarboxylic acid ethyl esterDTXSID10312146

이름 더 보기

ethyl 4-oxocyclohexancarboxylateE2KH4-oxocycL4-cyclohexanateEthyl-4-oxocyclohexanoate

RefChem:595494DTXCID60263270628-731-6MFCD000132854-(Ethoxycarbonyl)cyclohexanoneEthyl cyclohexanone-4-carboxylate4-Cyclohexanonecarboxylic Acid Ethyl Ester4-ethoxycarbonylcyclohexanone

데이터베이스 식별자

CAS: 17159-79-4
PubChem CID: 317638
DTXSID: DTXSID10312146
ChEBI: CHEBI:166505
UNII: 8L96JCJ75Y
EC Number: 628-731-6、921-755-0
Nikkaji: J1.221.537A

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 176

물리화학적 성질

녹는점: 221 · 221-226 °C
끓는 점: 150 · 150-152 °C/40 mmHg (lit.)
밀도: 1.068 g/mL · 1.068 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.461(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름, 메탄올에 용해됨
물리적 상태: 액체
Specific Gravity: 1.07 · 1.07
색상: 무색~황색으로 투명함
수용성: 불용성
BRN: 2520501 · 2520501
InChI: InChI=1S/C9H14O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7H,2-6H2,1H3
InChIKey: ZXYAWONOWHSQRU-UHFFFAOYSA-N
SMILES: C1(C(OCC)=O)CCC(=O)CC1

화학적 성질

clear colorless to yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2% (1 of 50) of reports.

Warning

H315 (98%): 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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 22-08-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/5981

Hazard Classes and CategoriesSkin Irrit. 2 (98%)

안전 데이터

wgk: 3
HS 번호: 29183000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
위험 등급: IRRITANT
위험 참고 사항: Harmful/Irritant
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도Ethyl 4-oxocyclohexanecarboxylate is a cyclohexanone derivative used in the study of cyclohexanone monooxygenase and its mutants as catalysts.It is also employed in the preparation of dopamine agonists1 and the skeleton of tetracyclic diterpenes.