4-Methylhydrogen-2-methylensuccinat

4-Methyl hydrogen 2-methylenesuccinate

HCID 81791CAS 26248-95-3

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Grundinformationen

Standard-SMILES: C=C(CC(=O)OC)C(=O)O
InChIKey: OIYTYGOUZOARSH-UHFFFAOYSA-N
Summenformel: C6H8O4
Durchschnittliche Molmasse: 144,12 g/mol
Monoisotopische Masse: 144,04225873

Namen und Bezeichner

Bevorzugter Name: 4-Methyl hydrogen 2-methylenesuccinate
IUPAC: 4-methoxy-2-methylidene-4-oxobutanoic acid
Lokaler Name: 4-Methylhydrogen-2-methylensuccinat
Englischer Name: Itaconic acid monomethyl ester
Summenformel: C6H8O4
Molmasse: 144.13

Namen und Synonyme

Monomethyl Itaconate4-Methyl hydrogen 2-methylenesuccinate2EJ2DV6SCJButanedioic acid, methylene-, 4-methyl esterEINECS 230-853-6NSC-144957DTXSID20223618NSC 144957SUCCINIC ACID, METHYLENE-, 4-METHYL ESTERMETHYL 1-CARBOXY-1-(METHYLENE)-3-PROPANOATERefChem:524852DTXCID50146109

Weitere Namen anzeigen

C6H8O4METHYL ITACONATEMETHYL ACID ITACONATEBETA-METHYL ITACONATEMethyl itaconate, 98 %MonomethylItaconate>4-METHYL METHYLENESUCCINATE

DTXSID301059441230-853-67338-27-44-methoxy-2-methylene-4-oxobutanoic acid4-methoxy-2-methylidene-4-oxobutanoic acidItaconic Acid Monomethyl Ester4-Methyl itaconateMFCD00021713

Datenbank-Bezeichner

CAS: 26248-95-3、7338-27-4
PubChem CID: 81791
DTXSID: DTXSID20223618
ChEMBL: CHEMBL6169658
UNII: 2EJ2DV6SCJ
EC Number: 230-853-6
Nikkaji: J121.434I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 63,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 10
Formalladung: 0
Komplexität: 171

Physikochemische Eigenschaften

Schmelzpunkt: 72 °C · 72°C
Siedepunkt: 149 °C · 149 °C / 10mmHg
Dichte: 1.195 · 1.195±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 3.59 · 3.59±0.10(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C6H8O4/c1-4(6(8)9)3-5(7)10-2/h1,3H2,2H3,(H,8,9)
InChIKey: OIYTYGOUZOARSH-UHFFFAOYSA-N
SMILES: C(O)(=O)C(=C)CC(OC)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H318 (93%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory.；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.