에폭시-2-시클로헥센-1-온

3-에톡시-2-사이클로헥센온 · 에폭시-2-시클로헥센-1-온 · 3-ethoxycyclohex-2-en-1-one · 3-Ethoxy-2-cyclohexenone · Enol ether base · 3-Ethoxy-cyclohex-2-enone · 1-Ethoxycyclohexene-3-one · 3-ETHOXY-2-CYCLOHEXEN-1-ONE

https://huagongshe.com/ko/chemical/79216

식별자 및 물리적 특성

CAS No.	5323-87-5
분자식	C8H12O2
평균 분자량	140.18 g/mol
단동위원소 질량	140.08372962 g/mol
SMILES	CCOC1=CC(=O)CCC1
InChIKey	JWCFJPLIRVYENQ-UHFFFAOYSA-N
PubChem CID	79216
EC No.	226-190-7
DTXSID	DTXSID30201326
현지명	에폭시-2-시클로헥센-1-온

화학 및 물리적 성질

XLogP	1
극성 표면적	26.3
수소 결합 공여자 수	0
수소 결합 수용자 수	2
회전 가능 결합 수	2
무거운 원자 수	10
형식 전하	0
복잡도	159
끓는 점	76-78 °C/1 mmHg (lit.)
밀도	0.963 g/mL at 25 °C (lit.)
굴절률	1.503-1.505
인화점	107 °C
저장 조건	2-8°C
물리적 상태	결정성 분말
색상	미색에서 복숭아색까지
용해도	물에 약간 용해됩니다.
BRN	2042049
InChI	InChI=1S/C8H12O2/c1-2-10-8-5-3-4-7(9)6-8/h6H,2-5H2,1H3
InChIKey	JWCFJPLIRVYENQ-UHFFFAOYSA-N
SMILES	C1(=O)CCCC(OCC)=C1
LogP(분배 계수)	0.489 (est)

화학적 성질

Clear colorless to pale yellow liquid

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.WarningH315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard Classes and Categories	Skin Irrit. 2 (50%)Eye Irrit. 2 (50%)STOT SE 3 (50%)
수질 위해 등급(WGK)	3
관세 코드	29145000
안전 문구(S)	24/25
저장 분류	10 - Combustible liquids

용도

3-Ethoxy-2-cyclohexen-1-one is a useful intermediate for the preparation of 3-alkyl- or aryl-2-cyclohexen-1-ones, by addition of organometallic reagents and subsequent hydrolysis. It helps in kinetic enolate formation (LDA) and alkylation occurs at the 6-position, the Stork-Danheiser kinetic alkylation procedure, which has found extensive use in alicyclic synthesis.