Methyl 4-oxocyclohexanecarboxylate

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

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

Molekülstruktur von Methyl 4-oxocyclohexanecarboxylate

Identifikatoren & physikalische Daten

CAS No.	6297-22-9
Summenformel	C8H12O3
Durchschnittliche Molmasse	156,18 g/mol
Monoisotopische Masse	156,07864424 g/mol
SMILES	COC(=O)C1CCC(=O)CC1
InChIKey	BLYKGTCYDJZLFB-UHFFFAOYSA-N
PubChem CID	226643
EC No.	613-123-5
DTXSID	DTXSID50280517

Chemische & physikalische Eigenschaften

XLogP	0,3
Polarare Oberfläche (TPSA)	43,4
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	2
Schwere Atome	11
Formalladung	0
Komplexität	164
Siedepunkt	96-97 °C(Press: 8.0 Torr)
Dichte	1.11g/ml
Lagerbedingungen	Inert atmosphere,Room Temperature
Löslichkeit	soluble in Chloroform, Methanol
Aggregatzustand	Oil
Farbe	Clear Colourless
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

Sicherheit & Vorschriften

GHS-Einstufung	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.
Regulatorische Informationen	Chemical: Cyclohexanecarboxylic acid, 4-oxo-, methyl ester
Weitere Sicherheitsinformationen	Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and Categories	Skin Irrit. 2 (66.7%)
Zollcode	2918300090

Anwendungen & Verwendung

Verwenden

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