메틸4-케토시클로헥산카르복실레이트

Methyl 4-oxocyclohexanecarboxylate

HCID 226643CAS 6297-22-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)C1CCC(=O)CC1
InChIKey: BLYKGTCYDJZLFB-UHFFFAOYSA-N
분자식: C8H12O3
평균 분자량: 156.18 g/mol
단동위원소 질량: 156.07864424

이름 및 식별자

우선 이름: Methyl 4-oxocyclohexanecarboxylate
IUPAC: methyl 4-oxocyclohexane-1-carboxylate
현지명: 메틸4-케토시클로헥산카르복실레이트
영어명: Methyl 4-ketocyclohexanecarboxylate
분자식: C8H12O3
분자량: 156.18

이름 및 동의어

methyl 4-oxocyclohexanecarboxylate6297-22-9DTXSID50280517RefChem:157647DTXCID60231671InChI=1/C8H12O3/c1-11-8(10)6-2-4-7(9)5-3-6/h6H,2-5H2,1Hmethyl 4-oxocyclohexane-1-carboxylateMETHYL 4-KETOCYCLOHEXANECARBOXYLATE4-Oxo-cyclohexanecarboxylic acid methyl esterMFCD00270324cyclohexanecarboxylic acid, 4-oxo-, methyl esterMethyl cyclohexanone-4-carboxylate

이름 더 보기

메틸4-케토시클로헥산카르복실레이트4-carbomethoxycyclohexanoneMethyl 4-cyclohexanonecarboxylatemethyl 4-oxocyclohexancarboxylate4-CYCLOHEXANE CARBOXYLIC ACID METHYL ESTERCyclohexanecarboxylic acid, 4-oxo-, methyl este

methyl4-oxocyclohexanecarboxylatemethyl 4-ketocyclohexane carboxylateCS-W005848PB431904-oxo-cyclohexane-1-carboxylic acid methyl ester4-(Methoxycarbonyl)cyclohexanone4-oxo-Cyclohexanecarboxylic Acid Methyl Ester; 4-(Methoxycarbonyl)cyclohexanone; Methyl 4-Ketocyclohexanecarboxylate; Methyl cyclohexanone-4-carboxylate; NSC 17321;NSC 17321

데이터베이스 식별자

CAS: 6297-22-9
PubChem CID: 226643
DTXSID: DTXSID50280517
EC Number: 613-123-5
Nikkaji: J22.828A

물성

구조 계산 물성

XLogP: 0.3
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 164

물리화학적 성질

끓는 점: 96 · 96-97 °C(Press: 8.0 Torr)
밀도: 1.11 g/ml · 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

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (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.

유해성 정보

Regulatory InformationChemical: Cyclohexanecarboxylic acid, 4-oxo-, methyl ester

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

안전 데이터

HS 번호: 2918300090

화학 및 산업

응용 분야

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