Ethyl-3-phenylpropionat
Ethyl 3-phenylpropionate
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Grundinformationen
- CAS
2021-28-5- Standard-SMILES
CCOC(=O)CCc1ccccc1- InChIKey
JAGZUIGGHGTFHO-UHFFFAOYSA-N- Summenformel
- C11H14O2
- Durchschnittliche Molmasse
- 178,23 g/mol
- Monoisotopische Masse
- 178,09937969
Überblick
Ethyl phenylpropionate is a clear colorless liquid. (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- Ethyl 3-phenylpropionate
- IUPAC
- ethyl 3-phenylpropanoate
- Lokaler Name
- Ethyl-3-phenylpropionat
- Englischer Name
- Ethyl 3-phenylpropionate
- Summenformel
- C11H14O2
- Molmasse
- 178.23
Namen und Synonyme
Ethyl 3-phenylpropionateEthyl 3-phenylpropanoate2021-28-5Ethyl hydrocinnamateBenzenepropanoic acid, ethyl ester3-Phenylpropionic Acid Ethyl EsterHydrocinnamic acid, ethyl esterETHYL BENZENEPROPANOATEEthylhydrocinnamoateEthylphenyl propanoateFEMA No. 2455DTXSID9047095
Weitere Namen anzeigen
ETHYL DIHYDROCINNAMATEFEMA 24553-Ethyl phenylpropionate3- benzenepropanoateethylphenylpropionate3-phenylpentanoateRARECHEM AL BI 0160
58E9Z9V64DNSC-126040UNII-58E9Z9V64DEINECS 217-966-6ethyl beta-phenylpropionateNSC 126040AI3-11591DTXCID7027095
Datenbank-Bezeichner
- CAS
2021-28-5- PubChem CID
- 16237
- DTXSID
DTXSID9047095- ChEMBL
CHEMBL2252095- ChEBI
CHEBI:173833- UNII
- 58E9Z9V64D
- EC Number
- 217-966-6
- Nikkaji
- J136.534G
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 2,7
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 148
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesChemical shift
FragrancesFragrance Ingredient (Ethyl 3-phenylpropionate) -> IFRA transparency List
LogP
2.73
2.73
Food Additives
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Food
Density1.009-1.017
Flavoring AgentsEU Flavoring substances
Solubility
less than 1 mg/mL at 77 °F (NTP, 1992)
0.22 mg/mL at 25 °C
insoluble in water; soluble in oils
miscible (in ethanol)
Boiling Point
477 °F at 760 mmHg (NTP, 1992)
247.00 to 249.00 °C. @ 760.00 mm Hg
247-249 °C
Refractive Index
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 98.6% (146 of 148) of all reports.
Not Classified
Aggregated GHS information provided per 148 reports by companies from 3 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Benzenepropanoic acid, ethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzenepropanoic acid, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Fire HazardsThe flash point of this chemical has not been determined. but it is probably combustible. (NTP, 1992)
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity Profile
ETHYL PHENYLPROPIONATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesNot Classified
Sicherheit und Schutzausrüstung
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzenepropanoic acid, ethyl ester: ACTIVE
Anwendungen
OccurrenceReported found in rum, passion fruit, plum brandy, caja fruit (Spondias lutea L.) and checkur (Alpinia sessilis).
VerwendenEthyl 3-phenylpropionate is used as an active pharmaceutical ingredient intermediate. It is also used in the synthesis of pyrimidine based inhibitors of cyclin-dependant kinases.
Darstellung
synthetischeBy hydrogenation of the corresponding ethyl cinnamate in the presence of nickel in alcohol solution.
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