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Ethylcrotonat
ETHYL TRANS-2-BUTENOATE · FEMA 3486 · TRANS-ETHYL CROTONATE · Ethylcrotonat · Ethyl 2-butenoate · EthylcrotonateFCC · Ethyl but-2-enoate · ETHYL T2 BUTENOATE
Identifikatoren & physikalische Daten
| CAS No. | 10544-63-5 |
|---|---|
| Summenformel | C6H10O2 |
| Durchschnittliche Molmasse | 114,14 g/mol |
| Monoisotopische Masse | 114,06807956 g/mol |
| SMILES | C/C=C/C(=O)OCC |
| InChIKey | ZFDIRQKJPRINOQ-HWKANZROSA-N |
| PubChem CID | 429065 |
| ChEMBL | CHEMBL3273403 |
| ChEBI | CHEBI:173393 |
| EC No. | 210-808-7 |
| DTXSID | DTXSID5057591 |
| Lokaler Name | Ethylcrotonat |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 94 |
| Dichte | 0.916-0.9210.918 g/mL at 25 °C(lit.) |
| Löslichkeit | Insoluble in watersoluble in oilsSoluble (in ethanol) |
| Siedepunkt | 136-137 °C142-143 °C(lit.) |
| Brechungsindex | 1.422-1.428n20/D 1.424(lit.) |
| Physical Description | Ethyl crotonate appears as a clear colorless liquid with a pungent odor. Less dense than water and insoluble in water. Vapors heavier than air.Colourless liquidPowerful sour caramellic-fruity aroma |
| Kovats Retention Index | 8198278258338268208238488448348631153116511561149115811521169117211941148115011641146830808811.8822815835843851855812849.3116711571161115111541166 |
| Schmelzpunkt | 37.22°C (estimate) |
| Dampfdichte | 3.9 (vs air) |
| FEMA | 3486 | ETHYL TRANS-2-BUTENOATE |
| Flammpunkt | 36 °F |
| Lagerbedingungen | Flammables area |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless |
| Geruch | at 10.00 % in dipropylene glycol. pungent fruity acrid ester |
| Geruchsart | fermented |
| JECFA Number | 1806 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| LogP (Verteilungskoeffizient) | 1.806 (est) |
| EPA chemische Informationen | 2-Butenoic acid, ethyl ester (10544-63-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (99.7%): Flammable liquid and vapor [Warning Flammable liquids]H319 (> 99.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P351+P338, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1551 reports by companies from 3 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. |
|---|---|
| Regulatorische Informationen | Chemical: 2-Butenoic acid, ethyl ester, (E)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Ethyl crotonate: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| DOT-Kennzeichnung | Flammable Liquid |
| Brandgefahren | Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along the ground and collect in low or confined areas (sewers, basements, tanks, etc.). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids will float on water. (ERG, 2024)· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.· Vapors may form explosive mixtures with air.· Vapors may travel to source of ignition and flash back.· Most vapors are heavier than air. They will spread along the ground and collect in low or confined areas (sewers, basements, tanks, etc.). |
Anwendungen & Verwendung
Occurrence
Reported found in Fragaria vesca. Also reported found in guava fruit, guava peel, pineapple, white wine, yellow passion fruit, fresh mango, naranjilla fruit, mussel, loganberry, apple, papaya, concord grape, strawberry, rum, cocoa, plum, kiwifruit and other natural sources.
Verwenden
Crotonic Acid Ethyl Ester, is an intermediate for the preparation of various pharmaceutical compounds. It can be used for the synthesis of (+)-trans-Trikentrin A.
Herstellung & Synthese
synthetische
By esterification of crotonic acid with ethyl alcohol in the presence of concentrated H2SO4.