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3-Phenylpropionaldehyd
3-PHENYLPROPANAL · HYDROCINNAMALDEHYDE · Benzenepropanal · 3-PHENYLPROPIONALDEHYDE · Dihydrocinnamaldehyde · FEMA 2887 · 3-PHENYL-1-PROPANAL · HYDROZIMTALDEHYD
Identifikatoren & physikalische Daten
| CAS No. | 104-53-0 |
|---|---|
| Summenformel | C9H10O |
| Durchschnittliche Molmasse | 134,17 g/mol |
| Monoisotopische Masse | 134,07316494 g/mol |
| SMILES | O=CCCc1ccccc1 |
| InChIKey | YGCZTXZTJXYWCO-UHFFFAOYSA-N |
| PubChem CID | 7707 |
| ChEMBL | CHEMBL440161 |
| ChEBI | CHEBI:39940 |
| EC No. | 203-211-8 |
| DTXSID | DTXSID0047610 |
| Lokaler Name | 3-Phenylpropionaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 92 |
| Dichte | 1.008-1.0181.019 g/mL at 25 °C (lit.) |
| Löslichkeit | insoluble in watersoluble in oilsmiscible (in ethanol)0.74mg/lMiscible with chloroform, dichloromethane, ethyl acetate, alcohol and ether. Immiscible with water. |
| Siedepunkt | 97.00 to 98.00 °C. @ 12.00 mm Hg222 °C97-98 °C/12 mmHg (lit.) |
| Schmelzpunkt | 47 °C-42 °C |
| Brechungsindex | 1.518-1.528n20/D 1.523(lit.) |
| Physical Description | Colorless or light yellow liquid[Acros Organics MSDS]SolidColourless to slightly yellow liquid, strong pungent floral odour of hyacinth |
| Kovats Retention Index | 11231128113211331122113911461109116211631180117811601793174517831761180917231762.1 |
| Collision Cross Section | 120.37 Ų [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Dampfdruck | 15 hPa (98 °C) |
| FEMA | 2887 | 3-PHENYLPROPIONALDEHYDE |
| Flammpunkt | 203 °F |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to light yellow |
| Geruch | at 10.00 % in dipropylene glycol. fresh cortex green leaf foliage balsam storax |
| Geruchsart | green |
| Biologische Quelle | synthetic |
| JECFA Number | 645 |
| BRN | 1071910 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2 |
| InChIKey | YGCZTXZTJXYWCO-UHFFFAOYSA-N |
| SMILES | [H]C(=O)CCc1ccccc1 |
| LogP (Verteilungskoeffizient) | 2.04 |
| CAS Datenbank | 104-53-0(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Phenylpropanal(104-53-0) |
| EPA chemische Informationen | Benzenepropanal (104-53-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 1717 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: BenzenepropanalChemical: Propanal, phenyl-Regulation (EC) No 1831/2003 (amended)3-Phenylpropionaldehyde: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Propanal, phenyl-: Environment tier I assessmentIMAP assessments - Benzenepropanal: Environment tier I assessment |
| Gefahrenübersicht | Safe when used as a flavoring agent in food[JECFA] An irritant[Acros Organics MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2A (100%) |
| F | 10-23 |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29122900 |
| RTECS-Nr. | MW4890000 |
| R-Sätze (R) | 36/38-36/37/38 |
| Toxizität | LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 10 - Combustible liquids |
| Selbstentzündungstemperatur | 245 °C DIN 51794 |
Anwendungen & Verwendung
Occurrence
Reported found in the essential oil of Ceylon cinnamon and in strawberry. Also reported found in tomato, cinnamon, cassia leaf, Gruyere de Comte cheese, beer, cooked trassi, origanum (Spanish) and strawberry.
Verwenden
3-Phenylpropanal (cas# 104-53-0) is a compound useful in organic synthesis.
Herstellung & Synthese
synthetische
From phenyl propionitrile; also from cinnamic aldehyde diethylacetal.