HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Benzylcinnamat
CINNAMEIN · 2-Propenoic acid, 3-phenyl-, phenylmethyl ester · FEMA 2142 · guisuanbianzhi · Benzyl ciamate · Benzyl cinmate · BENZYL CINNAMATE · Benzylcinnamoate
Identifikatoren & physikalische Daten
| CAS No. | 103-41-3 |
|---|---|
| Summenformel | C16H14O2 |
| Durchschnittliche Molmasse | 238,28 g/mol |
| Monoisotopische Masse | 238,09937969 g/mol |
| SMILES | O=C(C=Cc1ccccc1)OCc1ccccc1 |
| InChIKey | NGHOLYJTSCBCGC-UHFFFAOYSA-N |
| PubChem CID | 7652 |
| ChEMBL | CHEMBL2361576 |
| DTXSID | DTXSID3041663 |
| Lokaler Name | Benzylcinnamat |
Chemische & physikalische Eigenschaften
| XLogP | 3,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 271 |
| Schmelzpunkt | 34-37 °C (lit.) |
| Siedepunkt | 195-200 °C/5 mmHg (lit.) |
| Dichte | 1.11 |
| Dampfdruck | <0.1 hPa (20 °C) |
| FEMA | 2142 | BENZYL CINNAMATE |
| Brechungsindex | 1.4025-1.4045 |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | alcohol: soluble(lit.)PRACTICALLY INSOLUBLE |
| Aggregatzustand | Crystalline Mass or Liquid After Melting |
| Farbe | Clear colorless to yellow |
| Geruch | aromatic odor |
| Geruchsart | balsamic |
| Biologische Quelle | synthetic |
| Merck | 14,1130 |
| JECFA Number | 670 |
| BRN | 2051339 |
| Henry-Konstante | 3.0×101 mol/(m3Pa) at 25℃, HSDB (2015) |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+ |
| InChIKey | NGHOLYJTSCBCGC-VAWYXSNFSA-N |
| SMILES | O=C(OCC1=CC=CC=C1)/C=C/C2=CC=CC=C2 |
| LogP (Verteilungskoeffizient) | 4.18 at 23.7℃ |
| CAS Datenbank | 103-41-3(CAS DataBase Reference) |
| NIST chemische Informationen | Benzyl cinnamate(103-41-3) |
| EPA chemische Informationen | Benzyl cinnamate (103-41-3) |
Sicherheit & Vorschriften
| Regulatorische Informationen | Chemical: 2-Propenoic acid, 3-phenyl-, phenylmethyl esterHazard Traits - Fragrance AllergenAuthoritative List - Annex III of the EU Cosmetics Regulation No. 1223/2009 - Fragrance AllergensReport - if present in a rinse-off cosmetic product at a concentration at or above 0.01 percent (100 parts per million) or in a leave-on cosmetic product at a concentration at or above 0.001 percent (10 parts per million)Benzyl cinnamate: Does not have an individual approval but may be used under an appropriate group standard |
|---|---|
| Weitere Sicherheitsinformationen | IMAP assessments - Chemicals with limited data availability that are used in fragrances: Human health tier II assessment |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3077 |
| Zollcode | 29163900 |
| RTECS-Nr. | GD8400000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 orally in rats: 5530 mg/kg (Jenner) |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrstoffdaten | 103-41-3(Hazardous Substances Data) |
| Gefahrenklasse | Aquatic Acute 1Aquatic Chronic 2Skin Sens. 1B |
Anwendungen & Verwendung
Occurrence
Reported found in Peru and Tolu balsam, in Sumatra and Penang benzoin, and as the main constituent of copaiba balsam.
Verwenden
Benzyl cinnamate has been employed as internal standard during the determination of compounds commonly added to personal care products such as UV filters and antimicrobial agents in environmental samples.
Herstellung & Synthese
synthetische
By heating benzyl chloride and excess sodium cinnamate in water to 100 to 115°C; by heating sodium cinnamate with an excess of benzyl chloride in the presence of diethylamine.