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3-Phenylpropionsure
HYDROCINNAMIC ACID · 3-PHENYLPROPANOIC ACID · HYDROXYCINNAMIC ACID · BENZENEPROPANOIC ACID · Phenylpropanoic acid · Benzenepropionic acid · FEMA 2889 · hydrocinnamic
Identifikatoren & physikalische Daten
| CAS No. | 501-52-0 |
|---|---|
| Summenformel | C9H10O2 |
| Durchschnittliche Molmasse | 150,17 g/mol |
| Monoisotopische Masse | 150,06807956 g/mol |
| SMILES | O=C(O)CCc1ccccc1 |
| InChIKey | XMIIGOLPHOKFCH-UHFFFAOYSA-N |
| PubChem CID | 107 |
| ChEMBL | CHEMBL851 |
| ChEBI | CHEBI:28631 |
| EC No. | 207-924-5 |
| DTXSID | DTXSID2047064 |
| Lokaler Name | 3-Phenylpropionsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 126 |
| Stoffklassen | Other Classes -> Organic Acids |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Angular frequency |
| Duftstoffe | Fragrance Ingredient (3-Phenylpropionic acid) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 1.841.91 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | 5.9 mg/mLslightly soluble in watersoluble in oilsmoderately soluble (in ethanol)0.6% soluble in water, soluble in alcohol, Propylene glycol, Glycerin and oils |
| Siedepunkt | 280.00 °C. @ 760.00 mm Hg280 °C280 °C (lit.) |
| Schmelzpunkt | 45 - 48 °C45-48 °C (lit.) |
| Physical Description | White solid[Merck Index] Off-white or white crystalline powder[Alfa Aesar MSDS]White crystalline solid, faint, sweet, somewhat balsamic and coumarin-like odour |
| Dissociation Constants | 4.66 (at 18 °C) |
| Dichte | 1.071 g/mL at 25 °C (lit.) |
| Dampfdruck | 0.356Pa at 25℃ |
| FEMA | 2889 | 3-PHENYLPROPIONIC ACID |
| Brechungsindex | 1.5408 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 4.66(at 25℃) |
| Wichte | 1.071 |
| Farbe | Clear yellow to yellow-green |
| Geruch | Very faint, warm-balsamic and sweet odor of Coumarin-Vanillin-type |
| Geruchsart | floral |
| Biologische Quelle | synthetic |
| Merck | 14,4784 |
| JECFA Number | 646 |
| BRN | 907515 |
| Hauptanwendungen | cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care |
| InChI | 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) |
| InChIKey | XMIIGOLPHOKFCH-UHFFFAOYSA-N |
| SMILES | OC(=O)CCc1ccccc1 |
| LogP (Verteilungskoeffizient) | 1.153 at 25℃ |
| CAS Datenbank | 501-52-0(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Phenylpropanoic acid(501-52-0) |
| EPA chemische Informationen | Hydrocinnamic acid (501-52-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 95.6% (238 of 249) of all reports.Not ClassifiedAggregated GHS information provided per 249 reports by companies from 8 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Benzenepropanoic acidCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 21-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/332123-Phenylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Intraperitoneal LD50 (mouse) = 1,202 mg/kg[RTECS] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Alfa Aesar MSDS] See Cinnamic aldehyde. |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163900 |
| RTECS-Nr. | DA8600000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25-37/39-26 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Occurrence
Reported found in raspberry, guava fruit, Vitis vinifera L., papaya, strawberry fruit, cinnamon, cassia leaf, cheddar cheese, cocoa, beer, cognac, white wine, red wine, special wine, rose apple, mushroom, cloudberry, Boletus edulis, fresh mango, licorice and labdanum.
Verwenden
Used in the compositions for the treatment of blood disorders using α-methylhydrocinnamic acid.Hydrocinnamic acid was used in the synthesis of three medium-chain acyl-Coenzyme A′s i.e. 3-phenylpropionyl-CoA from mixed anhydrides of fatty acids.
Herstellung & Synthese
synthetische
By reduction of cinnamic acid using sodium amalgam.