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2-Methylbutylisovalerat
Butanoic acid, 3-methyl-, 2-methylbutyl ester · 2-METHYLBUTYL 3-METHYLBUTANOATE · FEMA 3506 · 2-METHYLBUTYL ISOVALERATE · METHYL-2-BUTYL-ISO-VALERATE · 2-METHYLBUTYL-3-METHYLBUTYRATE · 2-METHYLBUTYL ISOVALERATE NATURAL · 2-METHYLBUTYL ISOVALERATE 98+% FCC
Identifikatoren & physikalische Daten
| CAS No. | 2445-77-4 |
|---|---|
| Summenformel | C10H20O2 |
| Durchschnittliche Molmasse | 172,26 g/mol |
| Monoisotopische Masse | 172,14632988 g/mol |
| SMILES | CCC(C)COC(=O)CC(C)C |
| InChIKey | CYGPPWVXOWCHJB-UHFFFAOYSA-N |
| PubChem CID | 62445 |
| ChEMBL | CHEMBL3182254 |
| ChEBI | CHEBI:179538 |
| EC No. | 219-496-7 |
| DTXSID | DTXSID4041440 |
| Lokaler Name | 2-Methylbutylisovalerat |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 130 |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701] |
| Duftstoffe | Fragrance Ingredient (2-Methylbutyl 3-methylbutanoate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.852-0.8570.858 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | (in ethanol)Insoluble in water, soluble in alcohol and oils. |
| Siedepunkt | 191.00 to 195.00 °C. @ 760.00 mm Hg113-115 °C191-195 °C(lit.) |
| Brechungsindex | 1.394n20/D 1.414(lit.) |
| Physical Description | colourless liquid |
| Schmelzpunkt | -68.47°C (estimate) |
| FEMA | 3506 | 2-METHYLBUTYL 3-METHYLBUTANOATE |
| Flammpunkt | 143 °F |
| Farbe | Colorless liquid. |
| Geruch | at 100.00 %. herbal fruity earthy cheese apple green |
| Geruchsart | fruity |
| Biologische Quelle | synthetic |
| JECFA Number | 204 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C10H20O2/c1-5-9(4)7-12-10(11)6-8(2)3/h8-9H,5-7H2,1-4H3 |
| InChIKey | CYGPPWVXOWCHJB-UHFFFAOYSA-N |
| SMILES | CCC(C)COC(=O)CC(C)C |
| LogP (Verteilungskoeffizient) | 3.53 |
| CAS Datenbank | 2445-77-4 |
| NIST chemische Informationen | Butanoic acid, 3-methyl-, 2-methylbutyl ester(2445-77-4) |
| EPA chemische Informationen | 2-Methylbutyl isovalerate (2445-77-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 100% (136 of 136) of all reports.Not ClassifiedAggregated GHS information provided per 136 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, 3-methyl-, 2-methylbutyl esterRegulation (EC) No 1831/2003 (amended)Butanoic acid, 3-methyl-, 2-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Butanoic acid, 3-methyl-, 2-methylbutyl ester: Environment tier I assessment |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Beschreibung
2-Methylbutyl isovalerate has a herbaceous, fruity, somewhat earthy fragrance with a sweet, herbaceous, fruity flavor. May be prepared by direct esterification of 2-methylbutanol with isovaleric acid.
Occurrence
Reported found in tomato, peppermint and oil, Scotch spearmint oils, cheddar cheese, hop oil, sherry, quince, jackfruit and whiskey.
Verwenden
Food additive.
Herstellung & Synthese
synthetische
By direct esterification of 2-methylbutanol with isovaleric acid.