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Ethyl isobutyrate
ETHYL 2-METHYLPROPANOATE · PROPANOIC ACID, 2-METHYL-, ETHYL ESTER · ETHYL ISOBUTANOATE · ETHYL 2-METHYLPROPIONATE · Ethyl methylpropanoate · FEMA 2428 · ISOBUTYRIC ACID ETHYL ESTER · Ethyl-2-methylproanoate
Identifikatoren & physikalische Daten
| CAS No. | 97-62-1 |
|---|---|
| Summenformel | C6H12O2 |
| Durchschnittliche Molmasse | 116,16 g/mol |
| Monoisotopische Masse | 116,08372962 g/mol |
| SMILES | CCOC(=O)C(C)C |
| InChIKey | WDAXFOBOLVPGLV-UHFFFAOYSA-N |
| PubChem CID | 7342 |
| ChEMBL | CHEMBL295870 |
| ChEBI | CHEBI:87303 |
| EC No. | 202-595-4 |
| DTXSID | DTXSID7047728 |
| Lokaler Name | Ethylisobutyrat |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 76,6 |
| Stoffklassen | Other Classes -> Esters, OtherFlammable agents - 3rd degree |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Ethyl isobutyrate) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 1.55 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.862-0.8680.865 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | very soluble in ether1 ml in 1 ml 95% alcohol (in ethanol)alcohol: miscible(lit.)Not miscible or difficult to mix in water. Soluble in alcohol. |
| Flammpunkt | less than 70 °F (NFPA, 2010)57 °F |
| Siedepunkt | 112.00 to 113.00 °C. @ 760.00 mm Hg112-113 °C112-113 °C (lit.) |
| Schmelzpunkt | -88.2 °C-88°C |
| Dampfdichte | 4.01 (vs air) |
| Dampfdruck | 40 mm Hg ( 33.8 °C) |
| Brechungsindex | n20/D 1.387(lit.) |
| FEMA | 2428 | ETHYL ISOBUTYRATE |
| Lagerbedingungen | Flammables area |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless |
| Geruch | at 10.00 % in dipropylene glycol. sweet ethereal fruity alcoholic fusel rummy |
| Geruchsart | fruity |
| Biologische Quelle | synthetic |
| Geruchsschwelle | 0.000022ppm |
| Merck | 14,3814 |
| JECFA Number | 186 |
| BRN | 773846 |
| Henry-Konstante | 1.5×10-2 mol/(m3Pa) at 25℃, Brockbank (2013) |
| Stabilität | Volatile |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3 |
| InChIKey | WDAXFOBOLVPGLV-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C(C)C |
| LogP (Verteilungskoeffizient) | 1.8 at 22.9℃ |
| CAS Datenbank | 97-62-1(CAS DataBase Reference) |
| NIST chemische Informationen | Propanoic acid, 2-methyl-, ethyl ester(97-62-1) |
| EPA chemische Informationen | Ethyl isobutyrate (97-62-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH225 (> 99.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1699 reports by companies from 10 notifications to the ECHA C&L Inventory.H225: Highly Flammable liquid and vapor [Danger Flammable liquids] |
|---|---|
| Regulatorische Informationen | Chemical: Propanoic acid, 2-methyl-, ethyl esterRegulation (EC) No 1831/2003 (amended)Status: Active Update: 29-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/20388Ethyl isobutyrate: 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.) |
| Weitere Sicherheitsinformationen | IMAP assessments - Propanoic acid, 2-methyl-, ethyl ester: Human health tier I assessment |
| DOT-Kennzeichnung | Flammable Liquid |
| Brandgefahren | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. |
| Gesundheitsgefahren | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:· May cause toxic effects if inhaled or absorbed through skin. |
| Gefahrenübersicht | A moderate skin irritantIntraperitoneal LD50 (mouse) = 800 mg/kg[RTECS] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Alfa Aesar MSDS] |
| DOT-Nummer und Handbuch | 2385 129 |
| Reaktive Gruppe | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
| Reactivity Alerts | Highly Flammable |
| Reactivity Profile | An ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. |
| DOT Hazard Classification | Ethyl isobutyrateUN2385Class 3 Flammable and combustible liquid (49 eCFR § 173.120)PG II: the degree of danger presented by the material is medium |
| Air and Water Reactions | Highly flammable. Insoluble in water. |
| Brandbekämpfung | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]: |
| Freisetungsmaßnahmen | · CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. |
| Erste Hilfe | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:General First Aid: |
| Expositionsschutz und Persönliche Schutzausrüstung | · Wear positive pressure self-contained breathing apparatus (SCBA). |
| Freisetung ohne Brand | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]: |
| Isolation and Evacuation | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:Immediate precautionary measure |
| Personal Protective Equipment (PPE) | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]: |
| Emergency Response Planning Guidelines | CAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient. |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2385 |
| Zollcode | 29156000 |
| RTECS-Nr. | NQ4675000 |
| R-Sätze (R) | 11-36/37/38 |
| Gefahrensymbole | F,Xi |
| Sicherheitshinweise (S) | 16-26-36-36/37/39 |
| Gefahrenklasse | 3Flam. Liq. 2 |
| Verpackungsgruppe | II |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Occurrence
Reported found in apple juice, banana, chocolate, cognac, Concord grape, honey, apricot, orange, pineapple, rum, strawberry, strawberry oil, watermelon, whiskey, champagne wine, grape wine, beer, port, passion fruit wine, sherry wine, orange juice, papaya, mango, kiwi fruit, quince, spineless monkey orange (Strychnos madagasc.), spearmint oil and Parmesan cheese.
Verwenden
Ethyl Isobutyrate is a synthetic flavoring agent that is a stable, colorless liquid of dry, fruity odor. it should be stored in tin, glass, or resin-lined containers. it is used to give fruity effects to flavors for applications in candy, baked goods, and beverages at 10–100 ppm.
Herstellung & Synthese
synthetische
By esterification of ethanol with isobutyric acid under azeotropic conditions.