HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Methyl 3-hexenoate
FEMA 3364 · Fema no. 3364 · Einecs 219-256-1 · METHYL-3-HEXENOATE · METHYL 3 HEXANOATE · 88+%trans-isomeres · METHYL T3 HEXENOATE · Methyl hydrosorbate
Identifikatoren & physikalische Daten
| CAS No. | 2396-78-3 |
|---|---|
| Summenformel | C7H12O2 |
| Durchschnittliche Molmasse | 128,17 g/mol |
| Monoisotopische Masse | 128,08372962 g/mol |
| SMILES | CCC=CCC(=O)OC |
| InChIKey | XEAIHUDTEINXFG-UHFFFAOYSA-N |
| PubChem CID | 61311 |
| EC No. | 219-256-1 |
| DTXSID | DTXSID7062376 |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 105 |
| Duftstoffe | Fragrance Ingredient (Methyl 3-hexenoate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.912-0.922 (20 °C)0.913 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | (in ethanol) |
| Siedepunkt | 156 °C169 °C (lit.) |
| Brechungsindex | 1.422-1.428n 20/D 1.4260 (lit.) |
| Physical Description | colourless liquid |
| Schmelzpunkt | -62.68°C (estimate) |
| FEMA | 3364 | METHYL 3-HEXENOATE |
| Flammpunkt | 46 °C - closed cup |
| Lagerbedingungen | Flammables area |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to faintly yellow |
| Geruch | at 10.00 % in dipropylene glycol. earthy sweet slightly fruity |
| Geruchsart | earthy |
| Biologische Quelle | synthetic |
| JECFA Number | 334 |
| Hauptanwendungen | flavors and fragrances |
| InChI | 1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h4-5H,3,6H2,1-2H3/b5-4+ |
| InChIKey | XEAIHUDTEINXFG-SNAWJCMRSA-N |
| SMILES | CC\C=C\CC(=O)OC |
| LogP (Verteilungskoeffizient) | 2.38 |
| NIST chemische Informationen | 3-Hexenoic acid, methyl ester(2396-78-3) |
| EPA chemische Informationen | 3-Hexenoic acid, methyl ester (2396-78-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (100%): 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)Aggregated GHS information provided per 1417 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 3-Hexenoic acid, methyl ester3-Hexenoic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3272 |
| Zollcode | 29161900 |
| R-Sätze (R) | 10 |
| Sicherheitshinweise (S) | 16 |
| Lagerklasse | 3 - Flammable liquids |
| Gefahrenklasse | Flam. Liq. 3 |
Anwendungen & Verwendung
Beschreibung
Prepared by selective hydrogenation of methyl sorbate; from 3-hexenoic acid and methanol in the presence of BF3.
Occurrence
Reported found as a volatile component in cayenne and pineapple. Also reported found in prickly pear, soursop, mountain papaya, guava and Virginia tobacco.