HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Benzylhexanoat
Benzyl caproate · FEMA 4026 · NSC 53964 · Benzyl hexanoate · Benzyl n-hexanoate · Benzyl hexanoate, ≥97% · Phenylmethyl hexanoate · Hexanoic acid benzyl ester
Identifikatoren & physikalische Daten
| CAS No. | 6938-45-0 |
|---|---|
| Summenformel | C13H18O2 |
| Durchschnittliche Molmasse | 206,28 g/mol |
| Monoisotopische Masse | 206,13067981 g/mol |
| SMILES | CCCCCC(=O)OCc1ccccc1 |
| InChIKey | HRSXWUSONDBHSP-UHFFFAOYSA-N |
| PubChem CID | 23367 |
| EC No. | 230-068-9 |
| DTXSID | DTXSID60219474 |
| Lokaler Name | Benzylhexanoat |
Chemische & physikalische Eigenschaften
| XLogP | 3,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 171 |
| Duftstoffe | Fragrance Ingredient (Benzyl hexanoate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.980-0.990 |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Practically insoluble or insoluble in waterSoluble (in ethanol)Insoluble in water, soluble in alcohol and oils. |
| Siedepunkt | 270-272 °C278℃ |
| Brechungsindex | 1.480-1.490 |
| Physical Description | Colourless to pale yellow liquidGreen apricot fruity gardenia and jasmine aroma |
| FEMA | 4026 | BENZYL HEXANOATE |
| Flammpunkt | 105.3℃ |
| Geruch | at 100.00 %. green apricot fruity gardenia jasmin |
| Geruchsart | green |
| JECFA Number | 2061 |
| Hauptanwendungen | flavors and fragrances |
| InChI | 1S/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3 |
| InChIKey | HRSXWUSONDBHSP-UHFFFAOYSA-N |
| SMILES | O(Cc1ccccc1)C(=O)CCCCC |
| LogP (Verteilungskoeffizient) | 4.05 |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 100% (91 of 91) of all reports.Not ClassifiedAggregated GHS information provided per 91 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Hexanoic acid, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Occurrence
Reportedly present in passion fruit and juice (Passiflora edulis L.).
Verwenden
Benzyl hexanoate is occasionally used in perfumes for modifying effect in Jasmin, Gardenia, Tuberose, Lily, etc. usually in combination with lower alifatic esters of Benzyl alcohol. Used in flavor compositions, mainly as a modifier, in imitation Pineapple, Apricot, etc. and in Tutti-frutti flavor.
Herstellung & Synthese
synthetische
Prepared by reaction of benzyl alcohol with hexanoic acid in the presence of catalyst, methansulfonic acid.