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Dimethylitaconat
DIMETHYL 2-METHYLENESUCCINATE · DIMETHYL METHYLENESUCCINATE · Butanedioic acid, methylene-, dimethyl ester · C7H10O4 · 109533-100G · ized with HQ) · METHYL ITACONATE · Itaconate (stabiL
Identifikatoren & physikalische Daten
| CAS No. | 617-52-7 |
|---|---|
| Summenformel | C7H10O4 |
| Durchschnittliche Molmasse | 158,15 g/mol |
| Monoisotopische Masse | 158,0579088 g/mol |
| SMILES | C=C(CC(=O)OC)C(=O)OC |
| InChIKey | ZWWQRMFIZFPUAA-UHFFFAOYSA-N |
| PubChem CID | 69240 |
| ChEMBL | CHEMBL4750162 |
| EC No. | 210-519-6 |
| DTXSID | DTXSID80210701 |
| Lokaler Name | Dimethylitaconat |
Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 183 |
| SpringerMaterials Properties | Boiling point |
| Schmelzpunkt | 37-41 °C (lit.) |
| Siedepunkt | 208 °C (lit.) |
| Dichte | 1.124 g/mL at 25 °C (lit.) |
| Dampfdruck | 4.05Pa at 20℃ |
| Brechungsindex | 1.4457 (estimate) |
| Flammpunkt | 213 °F |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Löslichkeit | Chloroform (Slightly), Ethyl Acetate (Slightly)slightly soluble |
| Aggregatzustand | Crystalline Low Melting Mass or Liquid |
| Wichte | 1.124 |
| Farbe | White |
| BRN | 386674 |
| Kosmetik-Inhaltsstoffe Funktionen | HAIR CONDITIONINGSKIN PROTECTINGSKIN CONDITIONING - MISCELLANEOUSANTIOXIDANT |
| InChI | 1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h1,4H2,2-3H3 |
| InChIKey | ZWWQRMFIZFPUAA-UHFFFAOYSA-N |
| SMILES | COC(=O)CC(=C)C(=O)OC |
| LogP (Verteilungskoeffizient) | 0.86 at 25℃ |
| CAS Datenbank | 617-52-7(CAS DataBase Reference) |
| NIST chemische Informationen | Butanedioic acid, methylene-, dimethyl ester(617-52-7) |
| EPA chemische Informationen | Butanedioic acid, 2-methylene-, 1,4-dimethyl ester (617-52-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 55.6% (5 of 9) of all reports.DangerH302 (22.2%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: Active Update: 17-02-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/16997Butanedioic acid, methylene-, dimethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Acute Tox. 4 (22.2%) |
| F | 3 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29171900 |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Skin Irrit. 2Skin Sens. 1B |
Anwendungen & Verwendung
Verwenden
Dimethyl Itaconate is a chemical reagent used in the synthesis of functionalized 2-isoxazolines used in fragment-based drug discovery.