Grundinformationen
- Standard-SMILES
CCOC(=O)C(Cc1ccccc1)C(C)=O- InChIKey
XDWQYMXQMNUWID-UHFFFAOYSA-N- Summenformel
- C13H16O3
- Durchschnittliche Molmasse
- 220,26 g/mol
- Monoisotopische Masse
- 220,10994437
Überblick
Ethyl 2-benzylacetoacetate is an oxo carboxylic acid.
Namen und Bezeichner
- Bevorzugter Name
- Ethyl alpha-benzylacetoacetate
- IUPAC
- ethyl 2-benzyl-3-oxobutanoate
- Lokaler Name
- Ethyl-2-benzylacetoacetat
- Englischer Name
- Ethyl 2-benzylacetoacetate
- Summenformel
- C13H16O3
- Molmasse
- 220.27
Namen und Synonyme
Ethyl 2-benzylacetoacetate620-79-1Ethyl 2-acetyl-3-phenylpropionatespicy acetoacetateEthyl alpha-benzylacetoacetateEthyl benzyl acetoacetateEthyl .alpha.-benzylacetoacetateEthyl 3-oxo-2-benzylbutanoateEthyl benzylacetoacetateFEMA No. 2416Ethyl alpha-acetylhydrocinnamateEthyl .alpha.-acetylhydrocinnamate
Weitere Namen anzeigen
FEMA 2416NSC 60581Ethyl-a-benzylacetoacetateEthyl 2-benzylacetylacetateEthyl a-AcetylhydrocinnamateEthyl α-AcetylhydrocinnaMateETHYL 2-BENZYL-3-OXOBUTANOATE
Ethyl 2-acetyldihydrocinnamate7K3AI5O6H2ethyl 2-acetyl-3-phenylpropanoateEthyl alpha-acetylbenzenepropanoateHydrocinnamic acid, alpha-acetyl-, ethyl esterEINECS 210-651-4NSC-60581Benzenepropanoic acid, alpha-acetyl-, ethyl ester
Datenbank-Bezeichner
- CAS
620-79-1- PubChem CID
- 246929
- DTXSID
DTXSID00862307- ChEBI
CHEBI:168288- UNII
- 7K3AI5O6H2
- EC Number
- 210-651-4
- Nikkaji
- J6.826H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,5
- Polarare Oberfläche (TPSA)
- 43,4 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 242
Experimentelle und physikochemische Eigenschaften
LogP
2.52
2.52
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.033-1.037
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
276.00 °C. @ 760.00 mm Hg
276 °C; 164 °C (18 mm Hg)
Refractive Index1.498-1.502
Physical Descriptioncolourless oily liquid with a balsamic, floral-fruity odour
Physikochemische Eigenschaften
- Siedepunkt
- 276 °C · 276 °C (lit.)
- Dichte
- 1.036 g/mL · 1.036 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.5(lit.)
- FEMA
- 2416 · 2416 | ETHYL 2-ACETYL-3-PHENYLPROPIONATE
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- -20 °C · -20°C Freezer
- Löslichkeit
- Difficult in mix.
- pka
- 11.41 · 11.41±0.46(Predicted)
- Aggregatzustand
- Oil
- Farbe
- Clear Colourless
- Wichte
- 1.036 · 1.036
- Geruch (Odor)
- 100 % · at 100.00 %. sweet fruity floral spicy balsamic tropical berry davana tropical fruit
- Geruchsart
- spicy
- JECFA Number
- 835 · 835
- BRN
- 520909 · 520909
- InChI
- 1S/C13H16O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
- InChIKey
- XDWQYMXQMNUWID-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(Cc1ccccc1)C(C)=O
- LogP
- 2.52 · 2.52
- CAS Datenbank
- 620 · 620-79-1(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Benzenepropanoic acid, .alpha.-acetyl-, ethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzenepropanoic acid, .alpha.-acetyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29183000
- hazard_code
- Xi
- safety_code
- 24/25
- Speicherklasse
- 12 - Non Combustible Liquids
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Anwendungen
VerwendenEthyl 2-benzylacetoacetate is used as a flavoring agent.
Darstellung
synthetischeBy reacting benzyl chloride over hot sodium acetoacetate.
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