HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Propylisovalerat
PROPYL ISOPENTANOATE · Butanoic acid, 3-methyl-, propyl ester · FEMA 2960 · PROPYL ISOVALERATE · 1-Propyl isovalerate · PROPYL ISOVALERIANATE · Isovaleric acid propyl · PROPYL 3-METHYLBUTYRATE
Identifikatoren & physikalische Daten
| CAS No. | 557-00-6 |
|---|---|
| Summenformel | C8H16O2 |
| Durchschnittliche Molmasse | 144,21 g/mol |
| Monoisotopische Masse | 144,11502975 g/mol |
| SMILES | CCCOC(=O)CC(C)C |
| InChIKey | LSJMDWFAADPNAX-UHFFFAOYSA-N |
| PubChem CID | 11176 |
| ChEBI | CHEBI:89725 |
| EC No. | 209-148-2 |
| DTXSID | DTXSID70204230 |
| Lokaler Name | Propylisovalerat |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| 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 (Propyl isovalerate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.860 - 0.8660.862 g/mL at 20 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | soluble in organic solvents, alcoholinsoluble in water(in ethanol) |
| Siedepunkt | 156.00 to 157.00 °C. @ 760.00 mm Hg156-157 °C155.8°C |
| Brechungsindex | 1.400 - 1.405n20/D 1.403 |
| Physical Description | colourless, mobile liquid/fruity odour |
| Schmelzpunkt | -63.35°C (estimate) |
| FEMA | 2960 | PROPYL ISOVALERATE |
| Flammpunkt | 44 °C |
| Lagerbedingungen | Storage temp. 2-8°C |
| Geruch | at 100.00 %. bitter sweet apple fruity |
| Geruchsart | fruity |
| Geruchsschwelle | 0.000056ppm |
| JECFA Number | 197 |
| BRN | 1747146 |
| InChI | InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3 |
| InChIKey | LSJMDWFAADPNAX-UHFFFAOYSA-N |
| SMILES | C(OCCC)(=O)CC(C)C |
| LogP (Verteilungskoeffizient) | 2.65 |
| NIST chemische Informationen | Propyl isovalerate(557-00-6) |
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 1490 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, 3-methyl-, propyl esterButanoic acid, 3-methyl-, propyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Butanoic acid, 3-methyl-, propyl ester: Environment tier I assessment |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| Wassergefährdungsklasse (WGK) | 2 |
| UN-Transportnummer | UN 3272 3/PG 3 |
| RTECS-Nr. | NY1512000 |
| R-Sätze (R) | 10 |
| Sicherheitshinweise (S) | 16 |
Anwendungen & Verwendung
Occurrence
Reported found in banana, Gruyere de Comte cheese and jackfruit.
Herstellung & Synthese
synthetische
By prolonged boiling of propyl alcohol with isovaleric acid in benzene in the presence of concentrated H2SO4.