Benzylisobutyrat
FEMA 2141 · Propanoic acid, 2-methyl-, phenylmethyl ester · Benzylisobutyrat · BENZYL ISOBUTYRATE · Isobutyric acid b · Benzyl isobutanoate · BenzylIsobutyrate>Benzyl isobutyrate, 98+% · Benzyl isobutyrate, ≥97%
Identifikatoren & physikalische Daten
| CAS No. | 103-28-6 |
|---|---|
| Summenformel | C11H14O2 |
| Durchschnittliche Molmasse | 178,23 g/mol |
| Monoisotopische Masse | 178,09937969 g/mol |
| SMILES | CC(C)C(=O)OCc1ccccc1 |
| InChIKey | UIKJRDSCEYGECG-UHFFFAOYSA-N |
| PubChem CID | 7646 |
| ChEMBL | CHEMBL3561355 |
| ChEBI | CHEBI:173823 |
| EC No. | 203-095-9 |
| DTXSID | DTXSID6047602 |
| Lokaler Name | Benzylisobutyrat |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 157 |
| SpringerMaterials Properties | Optical coefficient |
| Duftstoffe | Fragrance Ingredient (Benzyl isobutyrate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.000-1.0061.003 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | insoluble in water and glycerin, soluble in organic solvents, oilsmiscible at room temperature (in ethanol)989.48mg/L at 25℃ |
| Siedepunkt | 229.00 to 230.00 °C. @ 760.00 mm Hg229 °C238 °C(lit.) |
| Brechungsindex | 1.488-1.492n20/D 1.49(lit.) |
| Physical Description | Liquidcolourless liquid with a fresh, fruity-floral odour |
| Dampfdruck | 5.7Pa at 25℃ |
| FEMA | 2141 | BENZYL ISOBUTYRATE |
| Flammpunkt | 138 °F |
| Lagerbedingungen | Store at room temperature, keep dry and cool |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| Geruch | at 100.00 %. jasmin oily fruity sweet rose tropical |
| Geruchsart | floral |
| Biologische Quelle | synthetic |
| JECFA Number | 844 |
| BRN | 1869299 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 |
| InChIKey | UIKJRDSCEYGECG-UHFFFAOYSA-N |
| SMILES | CC(C)C(=O)OCc1ccccc1 |
| LogP (Verteilungskoeffizient) | 2.99 at 25℃ |
| CAS Datenbank | 103-28-6(CAS DataBase Reference) |
| NIST chemische Informationen | Propanoic acid, 2-methyl-, phenylmethyl ester(103-28-6) |
| EPA chemische Informationen | Propanoic acid, 2-methyl-, phenylmethyl ester (103-28-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 96% (1604 of 1670) of all reports.Not ClassifiedAggregated GHS information provided per 1670 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Propanoic acid, 2-methyl-, phenylmethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Cease Manufacture Update: 08-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18591Propanoic acid, 2-methyl-, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Propanoic acid, 2-methyl-, phenylmethyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3272 3/PG 3 |
| Zollcode | 29156000 |
| RTECS-Nr. | NQ4550000 |
| R-Sätze (R) | 10 |
| Toxizität | The acute oral LD50 in rats was found to be 2850 mg/kg. The acute dermal LD50 was reported to be > 5 ml/kg in the rabbit |
| Sicherheitshinweise (S) | 16-24/25 |
| Lagerklasse | 3 - Flammable liquids |
| Gefahrenklasse | Flam. Liq. 3 |
Anwendungen & Verwendung
Occurrence
Reported found in mint, spearmint, beer, cherimoya (Annona cherimolia Mill.) and Passiflora edulis hybrid juice.
Verwenden
Useful in fruity-spicy-herbaceous fragrance types, in Gardenia, Jasmin, Rose bases, etc., in trace amounts or in higher concentration if used as a modifier for Benzyl acetate. Occasionally used in flavour compositions, mainly in imitation Banana, Raspberry, Strawberry, and in “Tutti-frutti” flavour. Concentrations are usually about 25 ppm in the finished product.
Herstellung & Synthese
synthetische
May be prepared from benzyl alcohol and isobutyric acid, by the action of aluminum ethylate on a mixture of benzyl and butyric aldehydes.