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HCID 226503Erstellt: 25. Oktober 2026

2,4-Dioxo-4-phenyl-butyric acid ethyl ester

ethyl 2,4-dioxo-4-phenylbutyrate · Ethyl α,γ-dioxobenzenebutanoate · Ethyl 4-phenyl-2,4-dioxobutyrate · Ethyl 4-phenyl-2,4-dioxobutanoate · Ethyl 4-phenyl-2,4-dioxobutanoate 97% · a,g-Dioxo-benzenebutanoic acid ethyl ester · 2,4-Dioxo-4-phenyl-butyric acid ethyl ester · Benzenebutanoic acid, α,γ-dioxo-, ethyl ester

https://huagongshe.com/de/chemical/226503

Molekülstruktur von 2,4-Dioxo-4-phenyl-butyric acid ethyl ester

Identifikatoren & physikalische Daten

CAS No.6296-54-4
SummenformelC12H12O4
Durchschnittliche Molmasse220,22 g/mol
Monoisotopische Masse220,07355886 g/mol
SMILESCCOC(=O)C(=O)CC(=O)c1ccccc1
InChIKeyUVJQQYMWMAISMQ-UHFFFAOYSA-N
PubChem CID226503
EC No.692-382-6
DTXSIDDTXSID00280466

Chemische & physikalische Eigenschaften

XLogP1,8
Polarare Oberfläche (TPSA)60,4
H-Brücken-Donoren0
H-Brücken-Akzeptoren4
Frei drehbare Bindungen6
Schwere Atome16
Formalladung0
Komplexität277
Schmelzpunkt36-41 °C
Siedepunkt167 °C(Press: 5 Torr)
Dichte1.173±0.06 g/cm3(Predicted)
Flammpunkt110 °C
LagerbedingungenInert atmosphere,Room Temperature
Aggregatzustandsolid
pKa (Säurekonstante)6.02±0.23(Predicted)
FarbeYellow
InChIInChI=1S/C12H12O4/c1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyUVJQQYMWMAISMQ-UHFFFAOYSA-N
SMILESC1(C=CC=CC=1)C(=O)CC(=O)C(=O)OCC

Sicherheit & Vorschriften

GHS-EinstufungWarningH302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Wassergefährdungsklasse (WGK)3
Zollcode2918300090
Lagerklasse11 - Combustible Solids