Diethyl-2-methyloxosuccinat

Butanedioic acid, 2-methyl-3-oxo-, 1,4-diethyl ester

HCID 97750CAS 759-65-9

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Grundinformationen

Standard-SMILES: CCOC(=O)C(=O)C(C)C(=O)OCC
InChIKey: OQOCQBJWOCRPQY-UHFFFAOYSA-N
Summenformel: C9H14O5
Durchschnittliche Molmasse: 202,2 g/mol
Monoisotopische Masse: 202,08412355

Überblick

Diethyl 2-methyl-3-oxosuccinate is an ethyl ester, a diester, an alpha-ketoester and a beta-ketoester.

Namen und Bezeichner

Bevorzugter Name: Butanedioic acid, 2-methyl-3-oxo-, 1,4-diethyl ester
IUPAC: diethyl 2-methyl-3-oxobutanedioate
Lokaler Name: Diethyl-2-methyloxosuccinat
Englischer Name: Diethyl oxalpropionate
Summenformel: C9H14O5
Molmasse: 202.2

Namen und Synonyme

Diethyl 2-methyl-3-oxosuccinate759-65-9diethyl 2-methyl-3-oxobutanedioateDiethyl methyloxobutanedioateButanedioic acid, methyloxo-, diethyl esterDiethyl 3-methyl-2-oxosuccinateEthyl alpha-ethoxalylpropionateDiethyl 2-methyloxosuccinateOxalacetic acid, methyl-, diethyl ester1,4-diethyl 2-methyl-3-oxobutanedioateButanedioic acid, 2-methyl-3-oxo-, 1,4-diethyl esterNSC 33946

Weitere Namen anzeigen

Diethyl oxalpropionateDIETHYL OXALOPROPIONATEDIETHYL 2-OXALPROPIONATEDIETHYL METHYLOXALACETATEETHYL 2-ETHOXALYLPROPIONATEDiethylMethyloxalacetate>HYL 2-METHYL-3-OXOSUCCINATE

Propanoic acid, 2-(ethoxyoxoacetyl)-, ethyl esterEINECS 212-071-7AI3-05834CHEBI:16879DTXSID50883562Oxalacetic acid, methyl-, diethyl ester (8CI)RefChem:570894DTXCID101023082

Datenbank-Bezeichner

CAS: 759-65-9
PubChem CID: 97750
DTXSID: DTXSID50883562
ChEBI: CHEBI:16879
EC Number: 212-071-7
Nikkaji: J26.314A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 69,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 7
Schwere Atome: 14
Formalladung: 0
Komplexität: 233

Physikochemische Eigenschaften

Siedepunkt: 138 °C/23 · 138 °C/23 mmHg (lit.)
Dichte: 1.073 g/mL · 1.073 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.432(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Hexane (Slightly), Methanol (Slightly)
Aggregatzustand: Oil
pka: 9.3 · 9.30±0.46(Predicted)
Farbe: Clear Colourless to Pale Yellow
BRN: 1783697 · 1783697
InChI: InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3
InChIKey: OQOCQBJWOCRPQY-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(C)C(=O)C(OCC)=O
CAS Datenbank: 759 · 759-65-9(CAS DataBase Reference)
EPA chemische Informationen: Butanedioic acid, methyloxo-, diethyl ester (759-65-9)

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.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Butanedioic acid, methyloxo-, diethyl ester

Status: Active Update: 30-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25780

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 2917198090
safety_code: 23-24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

General Manufacturing InformationButanedioic acid, 2-methyl-3-oxo-, 1,4-diethyl ester: ACTIVE

Anwendungen · 1 Eintrag

VerwendenReactant involved in:• ;Synthesis of anticancer and antiviral agents1• ;Oxidation by organohypervalent iodine reagent2• ;Synthesis of monomers for preparation of functional polyesters3• ;Synthesis of calpain inhibitors4• ;Preparation of human A2A receptor antagonists5• ;Structural studies of dihydropteroate synthase inhibitors6