Ethyl-2-methyl-4-oxocyclohex-2-encarboxylat

4-Carbethoxy-3-methyl-2-cyclohexen-1-one

HCID 79020CAS 487-51-4

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Grundinformationen

Standard-SMILES: CCOC(=O)C1CCC(=O)C=C1C
InChIKey: VLTANIMRIRCCOQ-UHFFFAOYSA-N
Summenformel: C10H14O3
Durchschnittliche Molmasse: 182,22 g/mol
Monoisotopische Masse: 182,09429431

Namen und Bezeichner

Bevorzugter Name: 4-Carbethoxy-3-methyl-2-cyclohexen-1-one
IUPAC: ethyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate
Lokaler Name: Ethyl-2-methyl-4-oxocyclohex-2-encarboxylat
Englischer Name: 4-Carbethoxy-3-methyl-2-cyclohexen-1-one
Summenformel: C10H14O3
Molmasse: 182.22

Namen und Synonyme

487-51-4Ethyl 2-methyl-4-oxocyclohex-2-enecarboxylateHagemann's ester4-Carbethoxy-3-methyl-2-cyclohexen-1-oneEthyl 2-methyl-4-oxo-2-cyclohexenecarboxylate5QME6N6BKP2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-, ethyl esterEthyl 2-methyl-4-oxo-2-cyclohexencarboxylateEthyl 2-methyl-4-oxo-2-cyclohexene-1-carboxylateNSC-60294NSC 602944-ETHOXYCARBONYL-3-METHYL-2-CYCLOHEXEN-1-ONE

Weitere Namen anzeigen

etEinecs 207-657-43-METHYL-2-CYCLOHEXEN-1-ON-4-CARBONSAEUR4-CARBOETHOXY-3-METHYL-2-CYCLOHEXEN-1-ONEEthyl 4-oxo-2-methyl-2-cyclohexenecarboxylate

2-METHYL-4-OXO-2-CYCLOHEXENE-1-CARBOXYLIC ACID ETHYL ESTERRefChem:1986284Carbethoxy3methyl2cyclohexen1oneEthyl 2methyl4oxo2cyclohexenecarboxylate207-657-4VLTANIMRIRCCOQ-UHFFFAOYSA-Nethyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylateMFCD00001582

Datenbank-Bezeichner

CAS: 487-51-4
PubChem CID: 79020
DTXSID: DTXSID801029631
ChEMBL: CHEMBL84047
UNII: 5QME6N6BKP
EC Number: 207-657-4
Nikkaji: J11.631I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 253

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Esters, Other

Physical DescriptionClear dark yellow liquid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Siedepunkt: 268 · 268-272 °C (lit.)
Dichte: 1.078 g/mL · 1.078 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.488(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: liquid
Wichte: 1.078 · 1.078
BRN: 1371741 · 1371741
InChI: 1S/C10H14O3/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h6,9H,3-5H2,1-2H3
InChIKey: VLTANIMRIRCCOQ-UHFFFAOYSA-N
SMILES: CCOC(=O)C1CCC(=O)C=C1C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.