3-Methylbutylisovalerat
ISOAMYL ISOVALERATE · AMYL VALERATE · ISOPENTYL ISOVALERATE · FEMA 2085 · Appleoil · ISOPENTYL ISOPENTANOATE · 3-METHYLBUTYL ISOVALERATE · Isopentyl 3-methylbutanoate
Identifikatoren & physikalische Daten
| CAS No. | 659-70-1 |
|---|---|
| Summenformel | C10H20O2 |
| Durchschnittliche Molmasse | 172,26 g/mol |
| Monoisotopische Masse | 172,14632988 g/mol |
| SMILES | CC(C)CCOC(=O)CC(C)C |
| InChIKey | XINCECQTMHSORG-UHFFFAOYSA-N |
| PubChem CID | 12613 |
| ChEMBL | CHEMBL3189076 |
| ChEBI | CHEBI:31727 |
| EC No. | 211-536-1 |
| DTXSID | DTXSID8044757 |
| Lokaler Name | 3-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 | 128 |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701] |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Isoamyl isovalerate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.851 - 0.8570.854 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Soluble in most fixed oils, slightly soluble in propylene glycol, insoluble in water1ml in 6ml 70% ethanol (in ethanol)0.016g/l48.1mg/L at 20℃ |
| Siedepunkt | 190.00 to 191.00 °C. @ 760.00 mm Hg192 °C192-193 °C (lit.) |
| Brechungsindex | 1.411 - 1.414n20/D 1.412(lit.) |
| Physical Description | LiquidColourless liquid with a fruity apple-like odour |
| Schmelzpunkt | -58.15°C |
| Dampfdruck | 0.8 hPa (20 °C) |
| FEMA | 2085 | ISOAMYL ISOVALERATE |
| Flammpunkt | 152 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| Geruch | at 100.00 %. sweet fruity green ripe apple jammy tropical |
| Geruchsart | fruity |
| Biologische Quelle | synthetic |
| Merck | 14,5121 |
| JECFA Number | 50 |
| Henry-Konstante | 4.0×10-3 mol/(m3Pa) at 25℃, Yaws (1999) |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3 |
| InChIKey | XINCECQTMHSORG-UHFFFAOYSA-N |
| SMILES | CC(C)CCOC(=O)CC(C)C |
| LogP (Verteilungskoeffizient) | 3.8 at 35℃ |
| CAS Datenbank | 659-70-1(CAS DataBase Reference) |
| NIST chemische Informationen | Butanoic acid, 3-methyl-, 3-methylbutyl ester(659-70-1) |
| EPA chemische Informationen | 3-Methylbutyl isovalerate (659-70-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.7% (12 of 1739) of reports.H411 (97.1%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P273, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1739 reports by companies from 6 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, 3-methyl-, 3-methylbutyl esterRegulation (EC) No 1831/2003 (amended)REACH registered substance: 3-methylbutyl isovalerate (EC: 211-536-1)Butanoic acid, 3-methyl-, 3-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-, 3-methylbutyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Aquatic Chronic 2 (97.1%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2915 60 90 |
| RTECS-Nr. | NY1508000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Aquatic Chronic 2 |
Anwendungen & Verwendung
Beschreibung
Salpetrigsäureisopentylester bildet ein gelbes, wasserunlösliches Öl mit fruchtartigem Geruch und brennendem Geschmack. Der Ester ist unbeständig und hydrolysiert leicht. Anwendung findet der Stoff anstelle von Natriumnitrit oder Salpetriger Säure für Nit
Beschreibung
Isoamyl isovalerate has a characteristic fruity odor and a sweet apple-like flavor. May be prepared by passing vapors of isoamyl alcohol and isovaleric aldehyde over a copper uranium based catalyst at 240 - 280°C in the presence of hydrogen.
Occurrence
Reported found in the ether oil from leaves of Eucalyptus microcorys, angelica root oil and mastic gum leaf and fruit oils. Also reported in wine, oil of hop, olive oil, banana, tomato, peppermint and spearmint oil, beer, rum, whiskies, cider, sherry, plum, quince, cherimoya and lamb’s lettuce.
Verwenden
As apple essence for flavoring liqueurs and candy.
Herstellung & Synthese
synthetische
By passing vapors of isoamyl alcohol and isovaleric aldehyde over a copper–uranium-based catalyst at 240 to 280°C in the presence of hydrogen