Ethyl-2-acetylacetoacetat
Ethyl 2-acetylacetoacetate
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Grundinformationen
- CAS
603-69-0- Standard-SMILES
CCOC(=O)C(C(C)=O)C(C)=O- InChIKey
YMCDYRGMTRCAPZ-UHFFFAOYSA-N- Summenformel
- C8H12O4
- Durchschnittliche Molmasse
- 172,18 g/mol
- Monoisotopische Masse
- 172,07355886
Namen und Bezeichner
- Bevorzugter Name
- Ethyl 2-acetylacetoacetate
- IUPAC
- ethyl 2-acetyl-3-oxobutanoate
- Lokaler Name
- Ethyl-2-acetylacetoacetat
- Englischer Name
- Ethyl diacetoacetate
- Summenformel
- C8H12O4
- Molmasse
- 172.18
Namen und Synonyme
603-69-0Ethyl 2-acetylacetoacetateButanoic acid, 2-acetyl-3-oxo-, ethyl esterEINECS 210-053-3DTXSID80209059NSC 345RefChem:594068DTXCID50131550210-053-3Ethyl diacetoacetateEthyl 2-acetyl-3-oxobutanoateEthyl diacetylacetate
Weitere Namen anzeigen
AKOS MSC-0244ETHYL DIACETYL ACETATEDiethyl diacetoacetateEthylDiacetoacetate>Ethyldiacetoacetate,95%Ethyl diacetoacetate,97%Ethyl 2-Acetyl-3-Oxobutanoa
K6CX8BFF7JMFCD000098642-acetyl-3-oxobutyric acid ethyl esterUNII-K6CX8BFF7JDiacetylessigsaure-athylester2-acetyl-3-oxo-butyric acid ethyl esterAcetoacetic acid, 2-acetyl-, ethyl esterSCHEMBL123766
Datenbank-Bezeichner
- CAS
603-69-0- PubChem CID
- 79063
- DTXSID
DTXSID80209059- UNII
- K6CX8BFF7J
- EC Number
- 210-053-3
- Nikkaji
- J6.811J
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 0,3
- Polarare Oberfläche (TPSA)
- 60,4 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 193
Physikochemische Eigenschaften
- Siedepunkt
- 104 · 104-105 °C/17 mmHg (lit.)
- Dichte
- 1.104 g/mL · 1.104 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.47(lit.)
- Flammpunkt
- 185 °F · 185 °F
- storage temp.
- Store at room temperature
- pka
- 6.93 · 6.93±0.46(Predicted)
- Aggregatzustand
- clear liquid
- Farbe
- Colorless to Light yellow to Light orange
- Wasserlöslichkeit
- Not miscible in water.
- BRN
- 775014 · 775014
- InChI
- 1S/C8H12O4/c1-4-12-8(11)7(5(2)9)6(3)10/h7H,4H2,1-3H3
- InChIKey
- YMCDYRGMTRCAPZ-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(C(C)=O)C(C)=O
- LogP
- 2.48 · 2.480 (est)
- CAS Datenbank
- 603 · 603-69-0(CAS DataBase Reference)
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (89.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory InformationChemical: Butanoic acid, 2-acetyl-3-oxo-, ethyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (89.1%)
Regulatorische Informationen
Regulatory InformationChemical: Butanoic acid, 2-acetyl-3-oxo-, ethyl ester
Sicherheitsdaten
Chemie und Industrie
Anwendungen
VerwendenEthyl diacetoacetate is used in the preparation of 3-acetyl-6-chloro-7-hydroxy-4-methylcoumarin. It is used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
Zugehörige Reaktionen
46
Notizen zur Verbindung
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