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Hydratropaldehyd
2-PHENYLPROPANAL · HYDRATROPIC ALDEHYDE · HYDRATROPALDEHYDE · HYACINTHAL · 2-PHENYLPROPANOL · FEMA 2886 · NSC 5231 · cumenealdehyde
Identifikatoren & physikalische Daten
| CAS No. | 93-53-8 |
|---|---|
| Summenformel | C9H10O |
| Durchschnittliche Molmasse | 134,17 g/mol |
| Monoisotopische Masse | 134,07316494 g/mol |
| SMILES | CC(C=O)c1ccccc1 |
| InChIKey | IQVAERDLDAZARL-UHFFFAOYSA-N |
| PubChem CID | 7146 |
| ChEMBL | CHEMBL3730701 |
| ChEBI | CHEBI:149463 |
| EC No. | 202-255-5 |
| DTXSID | DTXSID0052629 |
| Lokaler Name | Hydratropaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 103 |
| Stoffklassen | Other Classes -> Aldehydes |
| Duftstoffe | Fragrance Ingredient (2-Phenylpropionaldehyde) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.998-1.0061.002 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Soluble in most fixed oilsSlightly soluble in propylene glycolInsoluble in glycerinSoluble (in ethanol)Soluble in most fixed oils, propylene glycol. Insoluble in glycerin.10μg/L |
| Siedepunkt | 92.00 to 94.00 °C. @ 12.00 mm Hg202-205 °C92-94 °C/12 mmHg (lit.) |
| Brechungsindex | 1.515-1.520n20/D 1.517(lit.) |
| Physical Description | Liquid[Alfa Aesar MSDS]Colourless to pale yellow liquidIntense, green, floral aroma reminiscent of hyacinth |
| Schmelzpunkt | 60°C |
| Dampfdruck | 40Pa at 20℃ |
| FEMA | 2886 | 2-PHENYLPROPIONALDEHYDE |
| Flammpunkt | 169 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless |
| Geruch | at 10.00 % in dipropylene glycol. fresh sharp green hyacinth leaf lilac |
| Geruchsart | green |
| Biologische Quelle | synthetic |
| JECFA Number | 1467 |
| BRN | 4291321 |
| Hauptanwendungen | cleaning productscosmeticsfood and beveragespersonal care |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3 |
| InChIKey | IQVAERDLDAZARL-UHFFFAOYSA-N |
| SMILES | [H]C(=O)C(C)c1ccccc1 |
| LogP (Verteilungskoeffizient) | 1.96 |
| CAS Datenbank | 93-53-8(CAS DataBase Reference) |
| EPA chemische Informationen | Benzeneacetaldehyde, .alpha.-methyl- (93-53-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P203, P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P318, P321, P332+P317, P333+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1680 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzeneacetaldehyde, .alpha.-methyl-Regulation (EC) No 1831/2003 (amended)Status: Active Update: 30-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/173072-Phenylpropionaldehyde: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Benzeneacetaldehyde, .alpha.-methyl-: Environment tier I assessment |
| Gefahrenübersicht | Decreased sperm counts in 14-day oral study of male rats at 75 and 250 mg/kg/day[EPA - TSCATS] Causes coma in oral lethal-dose studies of rats[RTECS] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 9-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29122990 |
| RTECS-Nr. | CY1460000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Occurrence
Reported found in microbially fermented tea and some varieties of mushrooms.
Verwenden
2-Phenylpropionaldehyde is a precursor in the synthesis of N,N,β-Trimethyl-phenethylamine Hydrochloride (T796625).
Herstellung & Synthese
synthetische
By alkaline condensation of acetophenone and ethyl chloroacetate; also by distillation of methylphenyl ethylene glycol in 91% yields (under atmospheric pressure).