Ethyl-2-acetylacetoacetat

Ethyl 2-acetylacetoacetate

HCID 79063CAS 603-69-0

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Grundinformationen

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 Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 60,4 Å²
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)
NIST chemische Informationen: Ethyl diacetylacetate(603-69-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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

wgk: 3
hs_code: 29183000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39-37/39
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

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.