Ethyl-3-phenylpropionat

Ethyl 3-phenylpropionate

HCID 16237CAS 2021-28-5

Grundinformationen

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 Struktureigenschaften

XLogP
2,7
Polarare Oberfläche (TPSA)
26,3 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
5
Schwere Atome
13

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift
FragrancesFragrance Ingredient (Ethyl 3-phenylpropionate) -> IFRA transparency List
LogP · 2 Einträge

2.73

2.73

Food Additives · 2 Einträge

FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Food

Density1.009-1.017
Flavoring AgentsEU Flavoring substances

Physikochemische Eigenschaften

Schmelzpunkt
122 · 122-124 °C
Siedepunkt
247 · 247-248 °C(lit.)
Dichte
1.01 g/mL · 1.01 g/mL at 25 °C(lit.)
Brechungsindex
20 · n20/D 1.494(lit.)
FEMA
2455 · 2455 | ETHYL 3-PHENYLPROPIONATE
Flammpunkt
226 °F · 226 °F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

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 · 3 Einträge

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 · 1 Eintrag

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

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide, foam or Halon extinguisher. (NTP, 1992)
First Aid · 1 Eintrag

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 Eintrag

SMALL SPILLS AND LEAKAGE: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 Eintrag

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Sicherheitsdaten

wgk
3
tsca
TSCA listed
hs_code
29163900
safety_code
23-24/25
Speicherklasse
10 - Combustible liquids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsExtracellular

Verwendung und Herstellung

Use Classification · 4 Einträge

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.

Anbieter50 Anbieter

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