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3-Phenylpropylisovalerat
3-PHENYLPROPYL ISOVALERATE · FEMA 2899 · Hydrocinnamyl isovalerate · PHENYL-3-PROPYL-ISO-VALERATE · 3-Phenylpropyl-β-methylbutyrate · 3-phenylpropyl 3-methylbutanoate · 3-PHENYLPROPYL ISOVALERATE 99+% · Isovaleric acid, 3-phenylpropyl ester
Identifikatoren & physikalische Daten
| CAS No. | 5452-07-3 |
|---|---|
| Summenformel | C14H20O2 |
| Durchschnittliche Molmasse | 220,31 g/mol |
| Monoisotopische Masse | 220,14632988 g/mol |
| SMILES | CC(C)CC(=O)OCCCc1ccccc1 |
| InChIKey | LBNFCOMOXOWXCD-UHFFFAOYSA-N |
| PubChem CID | 62578 |
| ChEBI | CHEBI:191497 |
| EC No. | 226-692-6 |
| DTXSID | DTXSID50202931 |
| Lokaler Name | 3-Phenylpropylisovalerat |
Chemische & physikalische Eigenschaften
| XLogP | 3,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 193 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.962-0.9710.98 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | very slightlyinsoluble in watersoluble in oilsmiscible (in ethanol) |
| Siedepunkt | 280.00 to 285.00 °C. @ 760.00 mm Hg280 °C285 °C(lit.) |
| Brechungsindex | 1.482-1.489n20/D 1.484(lit.) |
| Physical Description | Colourless liquid, strawberry-prune-plum-like odour |
| FEMA | 2899 | 3-PHENYLPROPYL ISOVALERATE |
| Flammpunkt | >230 °F |
| Geruch | at 100.00 %. fruity strawberry raspberry plum |
| Geruchsart | fruity |
| JECFA Number | 641 |
| LogP (Verteilungskoeffizient) | 4.28 |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.Not ClassifiedAggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, 3-methyl-, 3-phenylpropyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Butanoic acid, 3-methyl-, 3-phenylpropyl 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-phenylpropyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 3 |
Herstellung & Synthese
synthetische
May be prepared by esterification of phenylpropyl alcohol with isovaleric acid.