1,3-Diethyl 2-methylenepropanedioate

HCID 95118

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Grundinformationen

CAS: 3377-20-6
Standard-SMILES: C=C(C(=O)OCC)C(=O)OCC
InChIKey: BQHDXNZNSPVVKB-UHFFFAOYSA-N
Summenformel: C8H12O4
Durchschnittliche Molmasse: 172,18 g/mol
Monoisotopische Masse: 172,07355886

Namen und Bezeichner

Bevorzugter Name: 1,3-Diethyl 2-methylenepropanedioate
IUPAC: diethyl 2-methylidenepropanedioate
Englischer Name: diethyl methylidenemalonate
Summenformel: C8H12O4
Molmasse: 172.18

Namen und Synonyme

3377-20-6Diethyl methylidenemalonateDTXSID901033182DEMMRefChem:587122DTXCID2013807601,3-Diethyl 2-methylenepropanedioatediethyl 2-methylenemalonateDiethyl methylenemalonatediethyl 2-methylidenepropanedioatePropanedioic acid, methylene-, diethyl esterMFCD01756915

Weitere Namen anzeigen

SKL217diethyl methylidenepropanedioateDiethyl ethylene-1,1-dicarboxylateMethylenemalonic acid diethyl esterMethylenepropanedioic acid diethyl ester

Diethyl 2-Methylenemalonate (Stabilized with TBC, >85%)Propanedioic acid, 2-methylene-, 1,3-diethyl esterEthyl methylenemalonate1,1-DicarbethoxyetheneMethylene diethylmalonateDiethyl2-methylenemalonateBRN 1723773Malonic acid, methylene-, diethyl ester

Datenbank-Bezeichner

CAS: 3377-20-6
PubChem CID: 95118
DTXSID: DTXSID901033182
ChEMBL: CHEMBL1985058
EC Number: 815-045-9
Nikkaji: J121.398I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 52,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 6
Schwere Atome: 12
Formalladung: 0
Komplexität: 175

Physikochemische Eigenschaften

Schmelzpunkt: 135.5 · 135.5-136.5 °C(Solv: ethanol (64-17-5))
Siedepunkt: 210 °C · 210 °C
Dichte: 1.052 g/cm3 · 1.052 g/cm3(Temp: 25 °C)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Löslichkeit: Chloroform (Slightly), Dichloromethane (Slightly)
Aggregatzustand: Oil
Farbe: Light Yellow
Stabilität: Light Sensitive

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (95.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H317 (95.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (95.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 23 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Corr. 1 (95.7%)；Skin Sens. 1 (95.7%)；Eye Dam. 1 (95.7%)

Regulatorische Informationen

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Sicherheitsdaten

tsca: TSCA listed
Toxizität: mouse,LD,intraperitoneal,> 500mg/kg (500mg/kg),"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 147, 1954.

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationPropanedioic acid, 2-methylene-, 1,3-diethyl ester: ACTIVE

Anwendungen

VerwendenDiethyl 2-methylenemalonate could be a used reagent for synthesizing donor-acceptor cyclobutanes via copper acetate or iron trichloride catalyzed [2+2] cycloaddition.g