Methyl 3-oxocyclobutane-1-carboxylate

HCID 13992367

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 695-95-4
Standard-SMILES: COC(=O)C1CC(=O)C1
InChIKey: IHLHSAIBOSSHQV-UHFFFAOYSA-N
Summenformel: C6H8O3
Durchschnittliche Molmasse: 128,13 g/mol
Monoisotopische Masse: 128,04734412

Namen und Bezeichner

Bevorzugter Name: Methyl 3-oxocyclobutane-1-carboxylate
IUPAC: methyl 3-oxocyclobutane-1-carboxylate
Englischer Name: Methyl 3-oxocyclobutanecarboxylate
Summenformel: C6H8O3
Molmasse: 128.13

Namen und Synonyme

695-95-4methyl 3-oxocyclobutane-1-carboxylateDTXSID00553889RefChem:815626DTXCID80504672813-718-1METHYL 3-OXOCYCLOBUTANECARBOXYLATEMethyl 3-oxo-cyclobutanecarboxylateMFCD00604222C6H8O33-Oxocyclobutanecarboxylic acid methyl ester3-METHOXYCARBONYLCYCLOBUTANONE

Weitere Namen anzeigen

Methyl oxetane-3-carboxylate3-Oxo-cyclobutanecarboxylic acid methyl esterCarboplatin 10Methyl 3-oxo-cyclobutanec...Methyl 3-oxocyclobutan-1-carboxylate

CYCLOBUTANECARBOXYLIC ACID, 3-OXO-, METHYL ESTEREN300-104282Methyl 3-oxo-cyclobutanecarboxylate;Cyclobutanecarboxylic acid, 3-oxo-, methyl esterCarboplatin Impurity 28methyl 3-oxidanylidenecyclobutane-1-carboxylateSCHEMBL872959Methyl3-oxocyclobutanecarboxylateSTL5564

Datenbank-Bezeichner

CAS: 695-95-4
PubChem CID: 13992367
DTXSID: DTXSID00553889
EC Number: 813-718-1
Nikkaji: J583.069I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,5
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 9
Formalladung: 0
Komplexität: 142

Physikochemische Eigenschaften

Siedepunkt: 188 · 188.0±33.0 °C(Predicted)
Dichte: 1.219 g/ml · 1.219g/ml
storage temp.: 2 · 2-8°C
Aggregatzustand: liquid
Farbe: Colourless
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C6H8O3/c1-9-6(8)4-2-5(7)3-4/h4H,2-3H2,1H3
InChIKey: IHLHSAIBOSSHQV-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)CC(=O)C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H227 (66.7%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 4 (66.7%)

Sicherheitsdaten

hs_code: 2918300090

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl 3-oxocyclobutanecarboxylate can be used as an intermediate for the synthesis of various pharmaceutical compounds. It is used for the preparation of novel imidazobenzazepine derivatives as dual H1/5-HT2A antagonists for the treatment of sleep disorders.