Ethyl 4-oxocyclohexanecarboxylate

HCID 317638CAS 17159-79-4

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Grundinformationen

Standard-SMILES: CCOC(=O)C1CCC(=O)CC1
InChIKey: ZXYAWONOWHSQRU-UHFFFAOYSA-N
Summenformel: C9H14O3
Durchschnittliche Molmasse: 170,21 g/mol
Monoisotopische Masse: 170,09429431

Überblick

Ethyl 4-oxocyclohexanecarboxylate is an ethyl ester resulting from the formal condensation of the carboxy group of 4-oxocyclohexanecarboxylic acid with ethanol. It is a member of cyclohexanones, an ethyl ester and a cyclohexanecarboxylate ester. It is functionally related to a 4-oxocyclohexanecarboxylic acid.

Namen und Bezeichner

Bevorzugter Name: Ethyl 4-oxocyclohexanecarboxylate
IUPAC: ethyl 4-oxocyclohexane-1-carboxylate
Englischer Name: Ethyl 4-oxocyclohexanecarboxylate
Summenformel: C9H14O3
Molmasse: 170.21

Namen und Synonyme

Ethyl 4-oxocyclohexanecarboxylate17159-79-4ethyl 4-oxocyclohexane-1-carboxylate4-(Ethoxycarbonyl)-1-cyclohexanoneEthyl 4-Cyclohexanonecarboxylate4-oxo-cyclohexanecarboxylic acid ethyl ester8L96JCJ75YEC 628-731-6NSC 250674NSC-2506744-ketocyclohexanecarboxylic acid ethyl esterDTXSID10312146

Weitere Namen anzeigen

ethyl 4-oxocyclohexancarboxylateE2KH4-oxocycL4-cyclohexanateEthyl-4-oxocyclohexanoate

RefChem:595494DTXCID60263270628-731-6MFCD000132854-(Ethoxycarbonyl)cyclohexanoneEthyl cyclohexanone-4-carboxylate4-Cyclohexanonecarboxylic Acid Ethyl Ester4-ethoxycarbonylcyclohexanone

Datenbank-Bezeichner

CAS: 17159-79-4
PubChem CID: 317638
DTXSID: DTXSID10312146
ChEBI: CHEBI:166505
UNII: 8L96JCJ75Y
EC Number: 628-731-6、921-755-0
Nikkaji: J1.221.537A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 176

Physikochemische Eigenschaften

Schmelzpunkt: 221 · 221-226 °C
Siedepunkt: 150 · 150-152 °C/40 mmHg (lit.)
Dichte: 1.068 g/mL · 1.068 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.461(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform, Methanol
Aggregatzustand: Liquid
Wichte: 1.07 · 1.07
Farbe: Clear colorless to yellow
Wasserlöslichkeit: insoluble
BRN: 2520501 · 2520501
InChI: InChI=1S/C9H14O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7H,2-6H2,1H3
InChIKey: ZXYAWONOWHSQRU-UHFFFAOYSA-N
SMILES: C1(C(OCC)=O)CCC(=O)CC1
CAS Datenbank: 17159 · 17159-79-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2% (1 of 50) of reports.

Warning

H315 (98%): 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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 22-08-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/5981

Hazard Classes and CategoriesSkin Irrit. 2 (98%)

Sicherheitsdaten

wgk: 3
hs_code: 29183000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Harmful/Irritant
safety_code: 26-36-37/39
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenEthyl 4-oxocyclohexanecarboxylate is a cyclohexanone derivative used in the study of cyclohexanone monooxygenase and its mutants as catalysts.It is also employed in the preparation of dopamine agonists1 and the skeleton of tetracyclic diterpenes.