2-Ketobutyric acid methyl ester

HCID 545127CAS 3952-66-7

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: CCC(=O)C(=O)OC
InChIKey: XPIWVCAMONZQCP-UHFFFAOYSA-N
Summenformel: C5H8O3
Durchschnittliche Molmasse: 116,11 g/mol
Monoisotopische Masse: 116,04734412

Namen und Bezeichner

Bevorzugter Name: 2-Ketobutyric acid methyl ester
IUPAC: methyl 2-oxobutanoate
Englischer Name: Methyl 2-ketobutyrate, 96
Summenformel: C5H8O3
Molmasse: 116.12

Namen und Synonyme

2-ketobutyric acid methyl esterRefChem:473942635-794-3Methyl 2-oxobutanoate3952-66-72-oxoButanoic acid methyl esterMETHYL 2-KETOBUTYRATEMethyl 2-oxobutyrate2-Oxobutyric acid methyl esterMFCD03093092Butanoic acid, 2-oxo-, methyl esterButyric acid, 2-oxo-, methyl ester

Weitere Namen anzeigen

Methyl2-OxobutyrateMethyl-2-oxobutanoateMethyl2-Oxobutyrate>Methyl 2-oxobutanoate 95%Methyl 2-ketobutyrate, 962-oxybutyric acidmethyl esterKetobutyric acid methyl eater(2-Oxobutyric acid methyl eater)

methyl 2-oxo-butyrateSCHEMBL1205722-oxo-butyric acid methyl esterEN300-109087Methyl2-OxobutanoateMethyl 2-ketobutyrate; Methyl 2-oxobutanoate; Methyl 2-oxobutyrate; Methyl alpha-Oxobutyrate; 2-Oxobutyric Acid Methyl Ester; 2-Oxobutanoic Acid Methyl Estermethyl oxo-butanoateMethyl-2-ketobutyrate

Datenbank-Bezeichner

CAS: 3952-66-7
PubChem CID: 545127
DTXSID: DTXSID50337853
EC Number: 474-670-1、635-794-3
Nikkaji: J127.885A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 8
Formalladung: 0
Komplexität: 106

Physikochemische Eigenschaften

Schmelzpunkt: -47 °C · -47 °C
Siedepunkt: 72 · 72-74℃ (27 Torr)
Dichte: 1.039 · 1.039±0.06 g/cm3 (20 ºC 760 Torr)
Brechungsindex: 1.4099 · 1.4099 (589.3 nm 30℃)
Flammpunkt: 50 °C · 50°C
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform, Ethyl Acetate, Methanol
Aggregatzustand: Oil
Farbe: Clear Colourless
BRN: 1749847 · 1749847
InChI: 1S/C5H8O3/c1-3-4(6)5(7)8-2/h3H2,1-2H3
InChIKey: XPIWVCAMONZQCP-UHFFFAOYSA-N
SMILES: CCC(=O)C(=O)OC
LogP: 0.048 · 0.048 (est)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P264+P265, P271, P280, P284, P303+P361+P353, P304+P340, P305+P351+P338, P337+P317, P342+P316, P370+P378, P403, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.