메틸4-케토시클로헥산카르복실레이트

메틸4-케토시클로헥산카르복실레이트 · 4-OXO-CYCLOHEXANECARBOXYLIC ACID METHYL ESTER · NSC 17321 · 4-carbomethoxycyclohexanone · 4-(Methoxycarbonyl)cyclohexanone · Methyl 4-cyclohexanonecarboxylate · methyl 4-oxocyclohexancarboxylate · Methyl cyclohexanone-4-carboxylate

https://huagongshe.com/ko/chemical/226643

식별자 및 물리적 특성

CAS No.	6297-22-9
분자식	C8H12O3
평균 분자량	156.18 g/mol
단동위원소 질량	156.07864424 g/mol
SMILES	COC(=O)C1CCC(=O)CC1
InChIKey	BLYKGTCYDJZLFB-UHFFFAOYSA-N
PubChem CID	226643
EC No.	613-123-5
DTXSID	DTXSID50280517
현지명	메틸4-케토시클로헥산카르복실레이트

화학 및 물리적 성질

XLogP	0.3
극성 표면적	43.4
수소 결합 공여자 수	0
수소 결합 수용자 수	3
회전 가능 결합 수	2
무거운 원자 수	11
형식 전하	0
복잡도	164
끓는 점	96-97 °C(Press: 8.0 Torr)
밀도	1.11g/ml
저장 조건	Inert atmosphere,Room Temperature
용해도	클로로포름, 메탄올에 용해됨
물리적 상태	기름
색상	투명 무색
InChI	InChI=1S/C8H12O3/c1-11-8(10)6-2-4-7(9)5-3-6/h6H,2-5H2,1H3
InChIKey	BLYKGTCYDJZLFB-UHFFFAOYSA-N
SMILES	C1(C(OC)=O)CCC(=O)CC1

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.WarningH315 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	Chemical: Cyclohexanecarboxylic acid, 4-oxo-, methyl ester
기타 안전 정보	Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and Categories	Skin Irrit. 2 (66.7%)
관세 코드	2918300090

용도

Methyl 4-Oxocyclohexanecarboxylate is an intermediate for preparation of imidazobenzazepine derivatives as dual H1/5-HT2A antagonists for treatment of sleep disorders.