Methyloxoacetat

Acetic acid, 2-oxo-, methyl ester

HCID 70205CAS 922-68-9

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Grundinformationen

Standard-SMILES: COC(=O)C=O
InChIKey: KFKXSMSQHIOMSO-UHFFFAOYSA-N
Summenformel: C3H4O3
Durchschnittliche Molmasse: 88,06 g/mol
Monoisotopische Masse: 88,01604399

Namen und Bezeichner

Bevorzugter Name: Acetic acid, 2-oxo-, methyl ester
IUPAC: methyl 2-oxoacetate
Lokaler Name: Methyloxoacetat
Englischer Name: Methyl 2-oxoacetate
Summenformel: C3H4O3
Molmasse: 88.06

Namen und Synonyme

Methyl glyoxylateMethyl oxoacetateGlyoxylic acid, methyl esterGlyoxylic acid methyl esterAcetic acid, 2-oxo-, methyl esterEINECS 213-084-0DTXSID1052614RefChem:316524DTXCID5031187213-084-0KFKXSMSQHIOMSO-UHFFFAOYSA-Nmethyl 2-oxoacetate

Weitere Namen anzeigen

GAMEmethyl 2-oxoethanoateoxo-aceticacimethylester

922-68-9Acetic acid, oxo-, methyl esterMethyl oxoethanoateOxoacetic Acid Methyl EsterMFCD000440082-Oxo-acetic Acid Methyl Estermethyl glyoxalateMethyl oxoacetate #

Datenbank-Bezeichner

CAS: 922-68-9
PubChem CID: 70205
DTXSID: DTXSID1052614
UNII: A4JUE6B29X
EC Number: 213-084-0
Nikkaji: J298.481D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 6
Formalladung: 0
Komplexität: 66,4

Physikochemische Eigenschaften

Schmelzpunkt: 40 · 40-42°C
Siedepunkt: 102.98 °C · 102.98°C (rough estimate)
Dichte: 1.2076 · 1.2076 (rough estimate)
Brechungsindex: 1.372 · 1.3720 (estimate)
Löslichkeit: 2 O; · sol H2O; sol most organic solvents, e.g. ether, CH2Cl2, THF, acetone, etc.
InChI: InChI=1S/C3H4O3/c1-6-3(5)2-4/h2H,1H3
InChIKey: KFKXSMSQHIOMSO-UHFFFAOYSA-N
SMILES: C(OC)(=O)C=O
CAS Datenbank: 922 · 922-68-9(CAS DataBase Reference)
NIST chemische Informationen: Methyl glyoxylate(922-68-9)
EPA chemische Informationen: Acetic acid, oxo-, methyl ester (922-68-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.

Warning

H226 (50%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 3 (50%)

Sicherheitsdaten

tsca: TSCA listed
risk_code: 36/37/38
safety_code: 26-36/37/39

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationAcetic acid, 2-oxo-, methyl ester: INACTIVE

Anwendungen

VerwendenMethyl Glyoxylate is a useful compound for preparation of pyridine and quinoline derivatives.

Darstellung · 1 Eintrag

synthetischePreparative Methods of Methyl 2-oxoacetate: efficient methods include oxidative cleavage of tartrate diesters, ozonolysis of maleate/fumarate derivatives, exchange reaction between appropriate dialkoxyacetate and glyoxylic acid, and NaOAc-catalyzed elimination of nitrite ion from nitrate esters.[1]