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Isopentylpropionat
isoamyl · 1-Butanol, 3-methyl-, propanoate · 3-Methylbutyl propanoate · FEMA 2082 · AMYL PROPIONATE · Isopentyl propanoate · ISOAMYL PROPANOATE · 3-METHYLBUTYL PROPIONATE
Identifikatoren & physikalische Daten
| CAS No. | 105-68-0 |
|---|---|
| Summenformel | C8H16O2 |
| Durchschnittliche Molmasse | 144,21 g/mol |
| Monoisotopische Masse | 144,11502975 g/mol |
| SMILES | CCC(=O)OCCC(C)C |
| InChIKey | XAOGXQMKWQFZEM-UHFFFAOYSA-N |
| PubChem CID | 7772 |
| ChEBI | CHEBI:87419 |
| EC No. | 203-322-1 |
| DTXSID | DTXSID5047613 |
| Lokaler Name | Isopentylpropionat |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 97,4 |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Isoamyl propionate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.866-0.8710.871 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Soluble in ethanol and most fixed oils, insoluble in glycerol, propylene glycol and water1ml in 3ml 70% ethanol (in ethanol)Slightly soluble in water194.505mg/L at 25℃ |
| Siedepunkt | 159.00 to 161.00 °C. @ 760.00 mm Hg160 °C156 °C (lit.) |
| Brechungsindex | 1.405-1.409n20/D 1.406(lit.) |
| Physical Description | Colourless liquid with a fruity, apricot, pineapple-like odour |
| Schmelzpunkt | -70.1°C (estimate) |
| Dampfdruck | 13.331hPa at 51.27℃ |
| FEMA | 2082 | ISOAMYL PROPIONATE |
| Flammpunkt | 118 °F |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| Geruch | at 100.00 %. sweet fruity banana pineapple ripe tropical fruit |
| Geruchsart | fruity |
| Explosionsgrenze | 1%(V) |
| JECFA Number | 44 |
| Dielektrizitätskonstante | 4.2(20℃) |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3 |
| InChIKey | XAOGXQMKWQFZEM-UHFFFAOYSA-N |
| SMILES | CCC(=O)OCCC(C)C |
| LogP (Verteilungskoeffizient) | 3.365 at 25℃ |
| CAS Datenbank | 105-68-0(CAS DataBase Reference) |
| NIST chemische Informationen | Isoamyl propionate(105-68-0) |
| EPA chemische Informationen | 1-Butanol, 3-methyl-, propanoate (105-68-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226: 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)H226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| Regulatorische Informationen | Chemical: 1-Butanol, 3-methyl-, propanoateRegulation (EC) No 1831/2003 (amended)REACH registered substance: Isopentyl propionate (EC: 203-322-1)1-Butanol, 3-methyl-, propanoate: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - 1-Butanol, 3-methyl-, propanoate: Human health tier I assessment |
| Hazard Classes and Categories | Flam. Liq. 3 (> 99.9%)Flammable liquid - category 3 |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3272 3/PG 3 |
| Zollcode | 29155000 |
| RTECS-Nr. | NT0190000 |
| R-Sätze (R) | 10 |
| Toxizität | LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg |
| Sicherheitshinweise (S) | 16-27-36/37/39-24-23 |
| Gefahrenklasse | 3.2Flam. Liq. 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
| Selbstentzündungstemperatur | 370 °C |
Anwendungen & Verwendung
Beschreibung
Isoamyl propionate has an apricot-pineapple odor. The taste is somewhat harsh when freshly distilled but subsequently yields apleasant apricot-plum bittersweet flavor. May be prepared by esterification of propionic acid with the isomeric amyl alcohols obtained from fusel oil and other sources.
Occurrence
Reported found in Bulgarian peppermint, cocoa, apple, melon, tomato, Camembert and Gruyere cheese, hop oil, beer, cognac, rum, cider, red and white wine, apple wine and brandy, cherimoya and custard apple
Verwenden
Perfumes, lacquers, flavors.
Herstellung & Synthese
synthetische
By esterification of propionic acid with the isomeric amyl alcohols obtained from fusel oil and other sources.