Diethyldiallylmalonat

Diethyl diallylmalonate

HCID 76664CAS 3195-24-2

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Grundinformationen

Standard-SMILES: C=CCC(CC=C)(C(=O)OCC)C(=O)OCC
InChIKey: LYUUVYQGUMRKOV-UHFFFAOYSA-N
Summenformel: C13H20O4
Durchschnittliche Molmasse: 240,29 g/mol
Monoisotopische Masse: 240,13615912

Überblick

Diethyl diallylmalonate is a fatty acid ester.

Namen und Bezeichner

Bevorzugter Name: Diethyl diallylmalonate
IUPAC: diethyl 2,2-bis(prop-2-enyl)propanedioate
Lokaler Name: Diethyldiallylmalonat
Englischer Name: Diethyl diallylmalonate
Summenformel: C13H20O4
Molmasse: 240.3

Namen und Synonyme

Diethyl diallylmalonate3195-24-2NSC-46842NSC-30683W2RBW7YAY9DTXSID00185785RefChem:587207DTXCID40108276221-696-4Diethyl 2,2-diallylmalonateDiallylmalonic acid diethyl esterdiethyl 2,2-bis(prop-2-enyl)propanedioate

Weitere Namen anzeigen

diethyldiallylmalonatValproic Acid Impurity 19Diethyl diallylmalonate 98%Diethyl Diallylmalonate >DIETHYL DI-2-PROPENYLMALONATEdienepropyldiacidiethyl esterDiethyl-2-allyl-2-butenylmalonate

DIETHYLDIALLYLMALONATEMFCD00009126Malonic acid, diallyl-, diethyl esterSCHEMBL283884Diethyl 2,2-diallylpropanedioateLYUUVYQGUMRKOV-UHFFFAOYSA-NSC46842Propanedioic acid, di-2-propenyl-, diethyl ester

Datenbank-Bezeichner

CAS: 3195-24-2
PubChem CID: 76664
DTXSID: DTXSID00185785
ChEBI: CHEBI:188661
UNII: W2RBW7YAY9
EC Number: 221-696-4
Nikkaji: J151.156D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 52,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 10
Schwere Atome: 17
Formalladung: 0
Komplexität: 264

Physikochemische Eigenschaften

Siedepunkt: 128 · 128-130 °C/12 mmHg (lit.)
Dichte: 0.994 g/mL · 0.994 g/mL at 25 °C (lit.)
Dampfdruck: 4.266 Pa · 4.266Pa at 25℃
Brechungsindex: 20 · n20/D 1.446(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform, DMSO, Methanol
Aggregatzustand: Oil
Farbe: Clear Colourless
Wasserlöslichkeit: Sparingly Soluble in water. (0.72 g/L) (25°C)
BRN: 1790529 · 1790529
InChI: 1S/C13H20O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h5-6H,1-2,7-10H2,3-4H3
InChIKey: LYUUVYQGUMRKOV-UHFFFAOYSA-N
SMILES: CCOC(=O)C(CC=C)(CC=C)C(=O)OCC
LogP: 3.46 · 3.46
CAS Datenbank: 3195 · 3195-24-2(CAS DataBase Reference)

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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Propanedioic acid, di-2-propenyl-, diethyl ester

Status: Cease Manufacture Update: 13-09-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/6504

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2917198090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenDiethyl diallylmalonate is the starting material for enantioselective synthesis of carbocyclic nucleoside analogues. It is also used as Low catalyst loading in ring-closing metathesis reaction. Cationic nickel (with monodentate phosphoramidites and Wilkes azaphospholene as ligands) catalyzed cycloisomerisation of diethyl diallylmalonate has been reported.