Ethyl 1-methyl-4-oxocyclohexanecarboxylate

HCID 21911973CAS 147905-77-9

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Grundinformationen

Standard-SMILES: CCOC(=O)C1(C)CCC(=O)CC1
InChIKey: GYDKHYAZKCAMAS-UHFFFAOYSA-N
Summenformel: C10H16O3
Durchschnittliche Molmasse: 184,23 g/mol
Monoisotopische Masse: 184,10994437

Namen und Bezeichner

Bevorzugter Name: Ethyl 1-methyl-4-oxocyclohexanecarboxylate
IUPAC: ethyl 1-methyl-4-oxocyclohexane-1-carboxylate
Englischer Name: Cyclohexanecarboxylic acid, 1-methyl-4-oxo-, ethyl ester
Summenformel: C10H16O3
Molmasse: 184.23

Namen und Synonyme

Ethyl 1-methyl-4-oxocyclohexanecarboxylateRefChem:593349696-158-9147905-77-9ethyl 1-methyl-4-oxocyclohexane-1-carboxylateMFCD17018639Ethyl1-Methyl-4-oxocyclohexanecarboxylateCyclohexanecarboxylic acid, 1-methyl-4-oxo-, ethyl esterethyl 1-methyl-4-oxo-cyclohexanecarboxylateSCHEMBL197661-Methyl-4-oxocyclohexanecarboxylic acid ethyl esterDTXSID80619977

Weitere Namen anzeigen

GYDKHYAZKCAMAS-UHFFFAOYSA-NAKOS015969488SB23100DS-15777SY031159DB-360310CS-0049547EN300-190899

Datenbank-Bezeichner

CAS: 147905-77-9
PubChem CID: 21911973
DTXSID: DTXSID80619977
EC Number: 696-158-9
Nikkaji: J2.269.374C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 210

Physikochemische Eigenschaften

Siedepunkt: 252.9 · 252.9±33.0 °C(Predicted)
Dichte: 1.049 · 1.049±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
InChI: InChI=1S/C10H16O3/c1-3-13-9(12)10(2)6-4-8(11)5-7-10/h3-7H2,1-2H3
InChIKey: GYDKHYAZKCAMAS-UHFFFAOYSA-N
SMILES: C1(C)(C(OCC)=O)CCC(=O)CC1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.