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Isopentylformiat
ISOAMYL FORMATE · AMYL FORMATE · FEMA 2069 · ISOAMYLFORMIAT · Isomyl Formate · lsoamyl formate · Isopentylformiat · isoamylmethanoate
Identifikatoren & physikalische Daten
| CAS No. | 110-45-2 |
|---|---|
| Summenformel | C6H12O2 |
| Durchschnittliche Molmasse | 116,16 g/mol |
| Monoisotopische Masse | 116,08372962 g/mol |
| SMILES | CC(C)CCOC=O |
| InChIKey | XKYICAQFSCFURC-UHFFFAOYSA-N |
| PubChem CID | 8052 |
| ChEBI | CHEBI:31726 |
| EC No. | 203-769-2 |
| DTXSID | DTXSID00861734 |
| Lokaler Name | Isopentylformiat |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 59,5 |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Isoamyl formate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.881-0.8890.859 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | 3.5 mg/mL at 25 °Csoluble in ethanol, most fixed oils and propylene glycol, slightly soluble in water, insoluble in glycerol1ml in 40ml 60% ethanol (in ethanol) |
| Siedepunkt | 123.00 to 124.00 °C. @ 760.00 mm Hg124 °C123-124 °C (lit.) |
| Schmelzpunkt | -93.5 °C-93°C |
| Brechungsindex | 1.396-1.400n20/D 1.397(lit.) |
| Physical Description | Liquidcolourless liquid with a plum-like odour |
| Dampfdruck | 10 mm Hg ( 17.1 °C) |
| FEMA | 2069 | ISOAMYL FORMATE |
| Flammpunkt | 86 °F |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| Geruch | at 10.00 % in dipropylene glycol. plum black currant ethereal vinous dry earthy fruit green |
| Geruchsart | green |
| Explosionsgrenze | 8% |
| Biologische Quelle | synthetic |
| JECFA Number | 42 |
| Merck | 14,5119 |
| BRN | 1739893 |
| Henry-Konstante | 1.2×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004) |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3 |
| InChIKey | XKYICAQFSCFURC-UHFFFAOYSA-N |
| SMILES | [H]C(=O)OCCC(C)C |
| LogP (Verteilungskoeffizient) | 1.72 |
| CAS Datenbank | 110-45-2(CAS DataBase Reference) |
| NIST chemische Informationen | 1-Butanol, 3-methyl-, formate(110-45-2) |
| EPA chemische Informationen | 1-Butanol, 3-methyl-, formate (110-45-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH225: Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for 0.7% (11 of 1650) of reports.H225 (96.6%): Highly Flammable liquid and vapor [Danger Flammable liquids] |
|---|---|
| Regulatorische Informationen | Chemical: 1-Butanol, 3-methyl-, formateRegulation (EC) No 1831/2003 (amended)1-Butanol, 3-methyl-, formate: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - 1-Butanol, 3-methyl-, formate: Human health tier I assessment |
| Hazard Classes and Categories | Flam. Liq. 2 (96.6%)Flammable liquid - category 2Flammable liquids - Category 2 |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1109 (AMYL FORMATES) |
| Zollcode | 29151300 |
| RTECS-Nr. | NT0185000 |
| R-Sätze (R) | 10-36/37 |
| Toxizität | LD50 orally in rats: 9840 mg/kg, P. M. Jenner et al., Food Cosmet. Toxicol. 2, 327 (1964) |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24-2 |
| Gefahrenklasse | 3Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse |
Anwendungen & Verwendung
Beschreibung
Isoamyl formate has a fruity, characteristic odor suggestive of black currant and plum with a corresponding sweet taste. May be prepared by reacting concentrated H2S04 over a mixture of isoamyl alcohols and sodium formate.
Occurrence
Reported found in apple, pineapple, strawberry, vinegar, Gruyere cheese, chicken fat, beer, cognac, rum, cider, port wine, tea, honey, avocado, plumcot, mango, quince and sea buckthorn (Hippophae rhamnoides L.)
Verwenden
Artificial fruit syrups.
Herstellung & Synthese
synthetische
By reacting concentrated H2SO4 over a mixture of isoamyl alcohols and sodium formate.