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Diethyl-2-butindioat
Diethyl but-2-ynedioate · DIETHYL BUTYNEDIOATE · Diethyl 2-butynedioate · YL2-BUTYNEDIOATE · Diethyl butyrate · Diethyl acetylenedic · diethylbut-2-indioat · Bis(carboethoxy)acetylene
Identifikatoren & physikalische Daten
| CAS No. | 762-21-0 |
|---|---|
| Summenformel | C8H10O4 |
| Durchschnittliche Molmasse | 170,16 g/mol |
| Monoisotopische Masse | 170,0579088 g/mol |
| SMILES | CCOC(=O)C#CC(=O)OCC |
| InChIKey | STRNXFOUBFLVIN-UHFFFAOYSA-N |
| PubChem CID | 69803 |
| ChEMBL | CHEMBL4086918 |
| EC No. | 212-095-8 |
| DTXSID | DTXSID20227055 |
| Lokaler Name | Diethyl-2-butindioat |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 208 |
| Physical Description | Colorless liquid[Alfa Aesar MSDS] |
| Schmelzpunkt | 1-3 °C |
| Siedepunkt | 107-110 °C11 mm Hg(lit.) |
| Dichte | 1.063 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.443(lit.) |
| Flammpunkt | 202 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | Liquid |
| Wichte | 1.063 |
| Farbe | Clear light yellow |
| Löslichkeit | Soluble in ethanol, ethyl ether, CCl4, Insoluble in water. |
| BRN | 743166 |
| InChI | InChI=1S/C8H10O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-4H2,1-2H3 |
| InChIKey | STRNXFOUBFLVIN-UHFFFAOYSA-N |
| SMILES | C(OCC)(=O)C#CC(OCC)=O |
| CAS Datenbank | 762-21-0(CAS DataBase Reference) |
| NIST chemische Informationen | Diethylacetylene dicarboxylate(762-21-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 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. |
|---|---|
| Regulatorische Informationen | Chemical: 2-Butynedioic acid, diethyl ester |
| Gefahrenübersicht | Causes burns and lachrymationInhalation may cause corrosive injuries to upper respiratory tract and lungs[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Skin Corr. 1C (100%) |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns.Lacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears.Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors. |
| F | 8-10 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3265 8/PG 2 |
| Zollcode | 29171990 |
| R-Sätze (R) | 34 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-36/37/39-45-25 |
| Gefahrenklasse | 8Skin Corr. 1B |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
Diethyl acetylenedicarboxylate is used as a protein cross-linker. It is also used in the synthesis of 3,4,5-trisubstituted 2(5H)-furanone derivatives, highly functionalized thiazolidinone derivatives, novel cyclic peroxide glucosides and 4,11-dimesitylbisanthene, soluble bisanthene derivative, via Diels-Alder reaction.