Methyl 4-oxocyclohexanecarboxylate

HCID 226643CAS 6297-22-9

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Grundinformationen

Standard-SMILES: COC(=O)C1CCC(=O)CC1
InChIKey: BLYKGTCYDJZLFB-UHFFFAOYSA-N
Summenformel: C8H12O3
Durchschnittliche Molmasse: 156,18 g/mol
Monoisotopische Masse: 156,07864424

Namen und Bezeichner

Bevorzugter Name: Methyl 4-oxocyclohexanecarboxylate
IUPAC: methyl 4-oxocyclohexane-1-carboxylate
Englischer Name: Methyl 4-ketocyclohexanecarboxylate
Summenformel: C8H12O3
Molmasse: 156.18

Namen und Synonyme

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

Weitere Namen anzeigen

4-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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 164

Physikochemische Eigenschaften

Siedepunkt: 96 · 96-97 °C(Press: 8.0 Torr)
Dichte: 1.11 g/ml · 1.11g/ml
storage temp.: 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 und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

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%)

Sicherheitsdaten

hs_code: 2918300090

Chemie und Industrie

Anwendungen

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