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Ethyl-2-methylbutyrat
ETHYL 2-METHYLBUTANOATE · 2-Methylbutanoic acid ethyl ester · Ethyl 2-methyl butynate · FEMA 2443 · ETHYL-2-METHYL BUTYRATE, NATURAL · 2-METHYLBUTYRIC ACID ETHYL ESTER · Butanoicacid,2-methyl-,ethylester · Butyric acid, 2-methyl-, ethyl ester
Identifikatoren & physikalische Daten
| CAS No. | 7452-79-1 |
|---|---|
| Summenformel | C7H14O2 |
| Durchschnittliche Molmasse | 130,18 g/mol |
| Monoisotopische Masse | 130,09937969 g/mol |
| SMILES | CCOC(=O)C(C)CC |
| InChIKey | HCRBXQFHJMCTLF-UHFFFAOYSA-N |
| PubChem CID | 24020 |
| ChEBI | CHEBI:88452 |
| EC No. | 231-225-4 |
| DTXSID | DTXSID3052488 |
| Lokaler Name | Ethyl-2-methylbutyrat |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 88,9 |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| Duftstoffe | Fragrance Ingredient (Ethyl 2-methylbutyrate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.863-0.8700.865 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | soluble in alcohol, propylene glycolvery slightly soluble in watermiscible with most fixed oils(in ethanol)600mg/L at 20℃ |
| Siedepunkt | 132.00 to 133.00 °C. @ 760.00 mm Hg133 °C133 °C (lit.) |
| Brechungsindex | 1.393-1.400n20/D 1.397(lit.) |
| Physical Description | Ethyl-2-methyl butyrate appears as a colorless oily liquid with a fruity odor. Insoluble in water and less dense than water. Contact may irritate skin, eyes and mucous membranes.Dry PowderCBIcolourless liquid/strong, green-fruity, apple-like odour |
| Schmelzpunkt | -93.23°C (estimate) |
| Dampfdruck | 11.73hPa at 20℃ |
| FEMA | 2443 | ETHYL 2-METHYLBUTYRATE |
| Flammpunkt | 79 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless |
| pH | 7 (H2O) |
| Geruch | at 10.00 % in dipropylene glycol. sharp sweet green apple fruity |
| Geruchsart | fruity |
| Biologische Quelle | synthetic |
| JECFA Number | 206 |
| BRN | 1720887 |
| Henry-Konstante | 1.4×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004) |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3 |
| InChIKey | HCRBXQFHJMCTLF-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C(C)CC |
| LogP (Verteilungskoeffizient) | 2 at 20℃ |
| CAS Datenbank | 7452-79-1(CAS DataBase Reference) |
| NIST chemische Informationen | Butanoic acid, 2-methyl-, ethyl ester(7452-79-1) |
| EPA chemische Informationen | Ethyl 2-methylbutyrate (7452-79-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (> 99.9%): Flammable liquid and vapor [Warning 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 1873 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, 2-methyl-, ethyl esterRegulation (EC) No 1831/2003 (amended)Butanoic acid, 2-methyl-, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 2-methyl-, ethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)REACH registered substance: Ethyl 2-methylbutyrate (EC: 231-225-4)Ethyl 2-methylbutyrate: Does not have an individual approval but may be used under an appropriate group standard |
| DOT-Kennzeichnung | Flammable Liquid |
| Brandgefahren | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: |
| Gesundheitsgefahren | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: |
| Reaktive Gruppe | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
| Reactivity Alerts | Highly Flammable |
| Reactivity Profile | ETHYL-2-METHYL BUTYRATE is 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. |
| Air and Water Reactions | Highly flammable. Insoluble in water. |
| Hazard Classes and Categories | Flam. Liq. 3 (> 99.9%) |
| Brandbekämpfung |
Anwendungen & Verwendung
Occurrence
Reported found in nature; the ethyl l-methylbutyrate has been identified in strawberry juice; because of the presence of the asymmetric carbon, the compound should exhibit optically active forms as well as the racemic form; however, only the d-form and the racemic form are known. Reported found in apple juice, orange and grapefruit juice, bilberry, pineapple, strawberry, cheeses, milk, cognac, rum, whiskey, cider, mango, mountain papaya, spineless monkey orange (Strychnos madagasc.), Chinese quince and German chamomile oil.
Herstellung & Synthese
synthetische
The racemic form can be prepared catalytically by several methods: from butene and Ni(CO)4 under nitrogen in ethyl alcohol/acetic acid solution, or from ethylene and CO under pressure using HBF4 and HF as catalysts.