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Phenethylbutyrat
2-PHENYLETHYL BUTANOATE · PHENYLETHYL BUTYRATE · Phenethyl butanoate · 2-Phenethyl butyrate · benzylcarbinyl butyrate · FEMA 2861 · BETA-PHENYLETHYL BUTYRATE · Phenethylbutyrat
Identifikatoren & physikalische Daten
| CAS No. | 103-52-6 |
|---|---|
| Summenformel | C12H16O2 |
| Durchschnittliche Molmasse | 192,25 g/mol |
| Monoisotopische Masse | 192,11502975 g/mol |
| SMILES | CCCC(=O)OCCc1ccccc1 |
| InChIKey | WFNDDSQUKATKNX-UHFFFAOYSA-N |
| PubChem CID | 7658 |
| ChEMBL | CHEMBL3187974 |
| ChEBI | CHEBI:87413 |
| EC No. | 203-119-8 |
| DTXSID | DTXSID6047604 |
| Lokaler Name | Phenethylbutyrat |
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 | 14 |
| Formalladung | 0 |
| Komplexität | 160 |
| Duftstoffe | Fragrance Ingredient (Phenethyl butyrate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.991-0.9940.994 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | very slightlyInsoluble in watersoluble in oilsMiscible at room temperature (in ethanol)1.159g/L at 30℃ |
| Siedepunkt | 238.00 °C. @ 760.00 mm Hg238 °C260 °C (lit.) |
| Brechungsindex | 1.487-1.493n20/D 1.49(lit.) |
| Physical Description | Colourless liquidwarm, floral and fruity odour |
| Dampfdruck | 11.45Pa at 25℃ |
| FEMA | 2861 | PHENETHYL BUTYRATE |
| Flammpunkt | >230 °F |
| Wichte | 0.994 |
| Geruch | at 100.00 %. musty sweet floral yeast strawberry |
| Geruchsart | floral |
| Biologische Quelle | synthetic |
| JECFA Number | 991 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3 |
| InChIKey | WFNDDSQUKATKNX-UHFFFAOYSA-N |
| SMILES | CCCC(=O)OCCc1ccccc1 |
| LogP (Verteilungskoeffizient) | 2.49 at 25℃ |
| CAS Datenbank | 103-52-6(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Phenylethyl butyrate(103-52-6) |
| EPA chemische Informationen | Butanoic acid, 2-phenylethyl ester (103-52-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 100% (1538 of 1538) of all reports.Not ClassifiedAggregated GHS information provided per 1538 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, 2-phenylethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)REACH registered substance: Phenethyl butyrate (EC: 203-119-8)Butanoic acid, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Butanoic acid, 2-phenylethyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| RTECS-Nr. | ET5956200 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Occurrence
Reported found in passion fruit, grapes, strawberry, peppermint oil, mint, beer, cognac, rum, sherry, white wine, yellow passion fruit juice, apple brandy, mountain papaya, lamb’s lettuce, Scotch spearmint oil, Camembert cheese, blue cheese, cider, wine and mango.
Herstellung & Synthese
synthetische
By esterification of phenylethyl alcohol with n-butyric acid.