HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Benzylbutyrat
BENZYL BUTANOATE · FEMA 2140 · Benzyl blltyrate · BENZYL N-BUTYRATE · BUTYRIC ACID BENZYL ESTER · N-BUTYRIC ACID BENZYL ESTER · Benzylbutyrat · Bcnzylbutyrat
Identifikatoren & physikalische Daten
| CAS No. | 103-37-7 |
|---|---|
| Summenformel | C11H14O2 |
| Durchschnittliche Molmasse | 178,23 g/mol |
| Monoisotopische Masse | 178,09937969 g/mol |
| SMILES | CCCC(=O)OCc1ccccc1 |
| InChIKey | VONGZNXBKCOUHB-UHFFFAOYSA-N |
| PubChem CID | 7650 |
| ChEMBL | CHEMBL3183179 |
| ChEBI | CHEBI:173824 |
| EC No. | 203-105-1 |
| DTXSID | DTXSID7047510 |
| Lokaler Name | Benzylbutyrat |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 148 |
| SpringerMaterials Properties | Diamagnetic susceptibility |
| Duftstoffe | Fragrance Ingredient (Benzyl butyrate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.005-1.0121.009 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | insoluble in water, glycols, glycerolsoluble in organic solvents, oilsmiscible at room temperature (in ethanol)136mg/L |
| Siedepunkt | 238.00 to 240.00 °C. @ 760.00 mm Hg239 °C240 °C (lit.) |
| Schmelzpunkt | 21.00 °C. @ 760.00 mm Hg |
| Brechungsindex | 1.490-1.500n20/D 1.494(lit.) |
| Physical Description | colourless liquid with a heavy fruity-floral, plum-like odour |
| Dampfdruck | 11.97 hPa (109 °C) |
| FEMA | 2140 | BENZYL BUTYRATE |
| Flammpunkt | 225 °F |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | clear liquid |
| Farbe | Colorless liquid |
| Geruch | floral plum-like odor |
| Geruchsart | fruity |
| Biologische Quelle | synthetic |
| JECFA Number | 843 |
| BRN | 2047625 |
| Dielektrizitätskonstante | 4.5499999999999998 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3 |
| InChIKey | VONGZNXBKCOUHB-UHFFFAOYSA-N |
| SMILES | CCCC(=O)OCc1ccccc1 |
| LogP (Verteilungskoeffizient) | 3.127 at 25℃ |
| CAS Datenbank | 103-37-7(CAS DataBase Reference) |
| NIST chemische Informationen | Butanoic acid, phenylmethyl ester(103-37-7) |
| EPA chemische Informationen | Butanoic acid, phenylmethyl ester (103-37-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 99.2% (1632 of 1645) of all reports.Not ClassifiedAggregated GHS information provided per 1645 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, phenylmethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)REACH registered substance: Benzyl butyrate (EC: 203-105-1)Butanoic acid, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Butanoic acid, phenylmethyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29156000 |
| RTECS-Nr. | ES7350000 |
| Toxizität | LD50 orally in Rabbit: 2330 mg/kg LD50 dermal Rabbit > 5000 mg/kg |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Occurrence
Reported found in papaya, black tea, Passiflora edulis juice, cherimoya (Annona cheremolia Mill.), Bourbon vanilla, mountain papaya and hog plum (Spondias mombins L.).
Verwenden
Plasticizer, odorants, flavoring.
Herstellung & Synthese
synthetische
By heating benzyl chloride and sodium butyrate in water or butyric acid and benzyl chloride under pressure.