Isopentylhexanoat
3-METHYLBUTYL HEXANOATE · ISOAMYL CAPROATE · FEMA 2075 · isopentyl caproate · Hexanoic acid, 3-methylbutyl ester · ISOAMYLCAPRONAT · IsoaMyl Hexanoat · ISOAMYL HEXANOATE
Identifikatoren & physikalische Daten
| CAS No. | 2198-61-0 |
|---|---|
| Summenformel | C11H22O2 |
| Durchschnittliche Molmasse | 186,29 g/mol |
| Monoisotopische Masse | 186,16197994 g/mol |
| SMILES | CCCCCC(=O)OCCC(C)C |
| InChIKey | XVSZRAWFCDHCBP-UHFFFAOYSA-N |
| PubChem CID | 16617 |
| ChEMBL | CHEMBL4647691 |
| ChEBI | CHEBI:87542 |
| EC No. | 218-600-8 |
| DTXSID | DTXSID7062245 |
| Lokaler Name | Isopentylhexanoat |
Chemische & physikalische Eigenschaften
| XLogP | 3,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 130 |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701] |
| Duftstoffe | Fragrance Ingredient (Isoamyl hexanoate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.858 - 0.8630.86 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Soluble in ethanol and fixed oils, insoluble in glycerol, propylene glycol and water1ml in 3ml 80% ethanol (in ethanol)Insoluble in water |
| Siedepunkt | 225.00 to 226.00 °C. @ 760.00 mm Hg222 °C222 °C(lit.) |
| Brechungsindex | 1.418 - 1.422n20/D 1.42(lit.) |
| Physical Description | Colourless liquid with a fruity odour |
| Schmelzpunkt | -47°C (estimate) |
| FEMA | 2075 | ISOAMYL HEXANOATE |
| Flammpunkt | 185 °F |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Light yellow |
| Geruch | at 100.00 %. fruity banana apple pineapple green |
| Geruchsart | fruity |
| Biologische Quelle | synthetic |
| JECFA Number | 46 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3 |
| InChIKey | XVSZRAWFCDHCBP-UHFFFAOYSA-N |
| SMILES | CCCCCC(=O)OCCC(C)C |
| LogP (Verteilungskoeffizient) | 4.23 |
| CAS Datenbank | 2198-61-0(CAS DataBase Reference) |
| NIST chemische Informationen | Isopentyl hexanoate(2198-61-0) |
| EPA chemische Informationen | Hexanoic acid, 3-methylbutyl ester (2198-61-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 100% (1632 of 1632) of all reports.Not ClassifiedAggregated GHS information provided per 1632 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Hexanoic acid, 3-methylbutyl esterRegulation (EC) No 1831/2003 (amended)Hexanoic acid, 3-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Hexanoic acid, 3-methylbutyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29349990 |
| RTECS-Nr. | MO8389300 |
| Toxizität | LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Beschreibung
Isoamyl hexanoate has a fruity odor. May be prepared by esterification of caproic acid with the isomeric amyl alcohols obtained from fusel oil and other sources.
Occurrence
Reported found in rind of California orange, apple, apricot, banana, grapefruit peel, grapes, pineapple, strawberry, cheeses, beer, cognac, rum, whiskies, sherry, grape wines, passion fruit, plum, brandy (plum, pear and apple), strawberry and bilberry wine, cherimoya, and mastic gum leaf and fruit oil.
Verwenden
Isoamyl Hexanoate is a synthetic flavoring agent that is a stable, colorless liquid of fruity odor. It is soluble in alcohol, fixed oils, and mineral oil. Storage should be in glass, tin, or resin-lined containers. It is used in fruit flavors such as banana and pineapple for applications in desserts, candy, and ice cream at 4–22 ppm.
Herstellung & Synthese
synthetische
By esterification of caproic acid with the isomeric amyl alcohols obtained from fusel oil and other sources.