Grundinformationen
- Standard-SMILES
CCOC(=O)CC(=O)c1ccccc1- InChIKey
GKKZMYDNDDMXSE-UHFFFAOYSA-N- Summenformel
- C11H12O3
- Durchschnittliche Molmasse
- 192,21 g/mol
- Monoisotopische Masse
- 192,07864424
Überblick
Ethyl 3-oxo-3-phenylpropanoate is an aromatic ketone.
Namen und Bezeichner
- Bevorzugter Name
- Ethyl benzoylacetate
- IUPAC
- ethyl 3-oxo-3-phenylpropanoate
- Lokaler Name
- Ethylbenzoylacetat
- Englischer Name
- Ethyl benzoylacetate
- Summenformel
- C11H12O3
- Molmasse
- 192.21
Namen und Synonyme
ETHYL BENZOYLACETATE94-02-0Ethyl benzoyl acetateBenzoylacetic acid ethyl esterAcetic acid, benzoyl-, ethyl esterBenzenepropanoic acid, beta-oxo-, ethyl esterFEMA No. 2423DTXSID4047094K8CHJ4MKM0NSC-6774NSC-227214DTXCID2027094
Weitere Namen anzeigen
FEMA 2423AKOS 92622AKOS BBS-00004233Ethylbenzoylacetatthyl benzoylacetate
RefChem:1085027202-295-3Ethyl 3-oxo-3-phenylpropanoateEthyl beta-oxobenzenepropanoateBenzoylacetic acid, ethyl esterEthyl 3-oxo-3-phenylpropionateEthyl 3-phenyl-3-oxopropanoateMFCD00009196
Datenbank-Bezeichner
- CAS
94-02-0- PubChem CID
- 7170
- DTXSID
DTXSID4047094- ChEMBL
CHEMBL3182719- ChEBI
CHEBI:173927- UNII
- K8CHJ4MKM0
- EC Number
- 202-295-3
- Nikkaji
- J60.326K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,9
- Polarare Oberfläche (TPSA)
- 43,4 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 205
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Ethyl benzoylacetate) -> IFRA transparency List
LogP
1.87
1.87
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.107-1.120
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
265.00 to 270.00 °C. @ 760.00 mm Hg
147 °C (11 mm Hg)
Melting Point< 0 °C
Refractive Index1.524-1.533
Physical Description
Liquid with a pleasant odor; Turns yellow from light and air; [Merck Index] Colorless or yellow liquid; [Alfa Aesar MSDS]
Liquid
colourless to light yellow liquid with a brandy-like, woody, cherry, phenolic odour
Physikochemische Eigenschaften
- Schmelzpunkt
- 0 °C · <0 °C
- Siedepunkt
- 265 · 265-270 °C (lit.)
- Dichte
- 1.11 g/mL · 1.11 g/mL at 25 °C (lit.)
- Dampfdichte
- 6.6 · 6.6 (vs air)
- Dampfdruck
- 1 hPa · 1 hPa (108 °C)
- FEMA
- 2423 · 2423 | ETHYL BENZOYLACETATE
- Brechungsindex
- 20 · n20/D 1.52(lit.)
- Flammpunkt
- 147 °F · 147 °F
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- alcohol: miscible
- Aggregatzustand
- Powder
- pka
- 9.85 · 9.85±0.23(Predicted)
- Farbe
- Brown
- Geruch (Odor)
- 100 % · at 100.00 %. fruity cherry naphthyl hawthorn cumin phenolic almond spicy woody maraschino cherry
- Geruchsart
- fruity
- Wasserlöslichkeit
- INSOLUBLE
- Merck
- 14 · 14,3767
- JECFA Number
- 834 · 834
- BRN
- 389944 · 389944
- Dielectric constant
- 12.8 · 12.8(20℃)
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
- InChIKey
- GKKZMYDNDDMXSE-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CC(=O)c1ccccc1
- LogP
- 1.87 · 1.87
- CAS Datenbank
- 94 · 94-02-0(CAS DataBase Reference)
- NIST chemische Informationen
- Ethyl benzoylacetate(94-02-0)
- EPA chemische Informationen
- Benzenepropanoic acid, .beta.-oxo-, ethyl ester (94-02-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 98.2% (107 of 109) of all reports.
Not Classified
Aggregated GHS information provided per 109 reports by companies from 3 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Benzenepropanoic acid, .beta.-oxo-, ethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 19-04-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/33015
Benzenepropanoic acid, .beta.-oxo-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzenepropanoic acid, .beta.-oxo-, ethyl ester: Environment tier I assessment
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesNot Classified
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29183000
- RTECS-Nr.
- AF4878000
- Toxizität
- LD50 orally in Rabbit: > 5000 mg/kg
- safety_code
- 24/25
- hazard_class
- IRRITANT
- Speicherklasse
- 10 - Combustible liquids
- Selbstentzündungstemperatur
- 375 °C DIN 51794
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
UsesUsed as a flavoring agent; [FDA]
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzenepropanoic acid, .beta.-oxo-, ethyl ester: ACTIVE
Anwendungen
VerwendenEthyl benzoylacetate (Best) is used as intermediate for different organic synthesis. Product Data Sheet
Darstellung
synthetischeBy condensation of ethyl benzoate with ethyl acetate (via Claisen condensation) using sodium ethoxide; another method also known.
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