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
Weitere Namen anzeigen
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
- Formalladung
- 0
- Komplexität
- 148
Experimentelle und physikochemische Eigenschaften
LogP
2.73
2.73
Food Additives
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Food
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
Physical Description
Ethyl phenylpropionate is a clear colorless liquid. (NTP, 1992)
Colourless, somewhat oily liquid, sweet, fruity, honey-like odour
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
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Chloroform (Soluble), DMSO (Slightly), Methanol
- Aggregatzustand
- Oil
- Farbe
- Colourless
- Wichte
- 1.013 · 1.013
- Geruch (Odor)
- 100 % · at 100.00 %. hyacinth rose honey fruity rum
- Geruchsart
- floral
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- 0.1 g/100 · <0.1 g/100 mL at 25 ºC
- JECFA Number
- 644 · 644
- BRN
- 1910432 · 1910432
- Major Application
- flavors and fragrances
- InChI
- 1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
- InChIKey
- JAGZUIGGHGTFHO-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CCc1ccccc1
- LogP
- 2.79 · 2.79
- CAS Datenbank
- 2021 · 2021-28-5(CAS DataBase Reference)
- NIST chemische Informationen
- Benzenepropanoic acid, ethyl ester(2021-28-5)
- EPA chemische Informationen
- 3 · Ethyl 3-phenylpropionate (2021-28-5)
Sicherheit und Regulatorisches
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
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.
Sicherheit und Schutzausrüstung
First Aid
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
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)
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
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
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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