Ethyl-2-oxocyclohexancarboxylat

Ethyl 2-oxocyclohexanecarboxylate

HCID 95543CAS 1655-07-8

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Grundinformationen

Standard-SMILES: CCOC(=O)C1CCCCC1=O
InChIKey: FGSGHBPKHFDJOP-UHFFFAOYSA-N
Summenformel: C9H14O3
Durchschnittliche Molmasse: 170,21 g/mol
Monoisotopische Masse: 170,09429431

Namen und Bezeichner

Bevorzugter Name: Ethyl 2-oxocyclohexanecarboxylate
IUPAC: ethyl 2-oxocyclohexane-1-carboxylate
Lokaler Name: Ethyl-2-oxocyclohexancarboxylat
Englischer Name: Ethyl 2-oxocyclohexanecarboxylate
Summenformel: C9H14O3
Molmasse: 170.21

Namen und Synonyme

Ethyl 2-oxocyclohexanecarboxylateCyclohexanecarboxylic acid, 2-oxo-, ethyl ester2-CarbethoxycyclohexanoneEthyl 2-cyclohexanonecarboxylateEthyl cyclohexanone-2-carboxylate2-(Ethoxycarbonyl)cyclohexanone2-Cyclohexanonecarboxylic acid ethyl ester2-Oxocyclohexanecarboxylic acid ethyl esterEthyl 1-oxo-2-cyclohexanecarboxylateEthyl 2-oxo-1-cyclohexanecarboxylateEthyl 2-oxocylohexanecarboxylateEthyl 2-oxylcyclohexanecarboxylic

Weitere Namen anzeigen

Ethyl-2-oxocyclohexanonecarboxylateAKOS 91391AKOS MSC-0386ohexanonecarboxyLEthyl 2-cyclohexanonResatorvid Impurity 5LABOTEST-BB LT00159541Ethyl cylcohexanecarboxylate

2-Carbethoxy cyclohexanoneUNII-8V73BMH08ZNSC 187448V73BMH08ZEthyl 2-cyclohexanone-1-carboxylateEINECS 216-731-5NSC-18744AI3-04506

Datenbank-Bezeichner

CAS: 1655-07-8
PubChem CID: 95543
DTXSID: DTXSID70883706
UNII: 8V73BMH08Z
EC Number: 216-731-5
Nikkaji: J40.677E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 186

Physikochemische Eigenschaften

Schmelzpunkt: 101 °C · 101 °C
Siedepunkt: 106 °C/11 · 106 °C/11 mmHg (lit.)
Dichte: 1.064 g/mL · 1.064 g/mL at 25 °C (lit.)
Dampfdruck: 8.7 Pa · 8.7Pa at 25℃
Brechungsindex: 20 · n20/D 1.477(lit.)
Flammpunkt: 185 °F · 185 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Sparingly), Methanol (Sparingly)
pka: 12.06 · 12.06±0.20(Predicted)
Aggregatzustand: Oil
Farbe: Colourless
Wasserlöslichkeit: Soluble in water.
BRN: 608356 · 608356
InChI: 1S/C9H14O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7H,2-6H2,1H3
InChIKey: FGSGHBPKHFDJOP-UHFFFAOYSA-N
SMILES: CCOC(=O)C1CCCCC1=O
LogP: 1.08 · 1.08
CAS Datenbank: 1655 · 1655-07-8(CAS DataBase Reference)
NIST chemische Informationen: 2 · Cyclohexanecarboxylic acid, 2-oxo-, ethyl ester(1655-07-8)
EPA chemische Informationen: 2 · Cyclohexanecarboxylic acid, 2-oxo-, ethyl ester (1655-07-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (3 of 9) 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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Cyclohexanecarboxylic acid, 2-oxo-, ethyl ester

Status: Active Update: 19-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11699

Cyclohexanecarboxylic acid, 2-oxo-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29183000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 23-24/25-37/39-26-36
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationCyclohexanecarboxylic acid, 2-oxo-, ethyl ester: ACTIVE

Anwendungen

VerwendenEthyl 2-oxocyclohexanecarboxylate is used to produce other chemicals. For example, it can react with 4-methyl-aniline to get 2-oxo-cyclohexanecarboxylic acid p-toluidide. The reaction occurs with reagent DMAP