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

HCID 226503CAS 6296-54-4

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Grundinformationen

Standard-SMILES: CCOC(=O)C(=O)CC(=O)c1ccccc1
InChIKey: UVJQQYMWMAISMQ-UHFFFAOYSA-N
Summenformel: C12H12O4
Durchschnittliche Molmasse: 220,22 g/mol
Monoisotopische Masse: 220,07355886

Namen und Bezeichner

Bevorzugter Name: 2,4-Dioxo-4-phenyl-butyric acid ethyl ester
IUPAC: ethyl 2,4-dioxo-4-phenylbutanoate
Englischer Name: ETHYL 2,4-DIOXO-4-PHENYLBUTANOATE
Summenformel: C12H12O4
Molmasse: 220.22

Namen und Synonyme

2,4-dioxo-4-phenyl-butyric acid ethyl esterRefChem:443859692-382-6Ethyl 2,4-dioxo-4-phenylbutanoate6296-54-4Ethyl 4-phenyl-2,4-dioxobutanoateMFCD01935977Ethyl 4-phenyl-2,4-dioxobutyrateEthyl benzoylpyruvateNSC17049DTXSID00280466CX1220

Weitere Namen anzeigen

ethyl 2,4-dioxo-4-phenylbutyrateEthyl α,γ-dioxobenzenebutanoateEthyl 4-phenyl-2,4-dioxobutanoate 97%a,g-Dioxo-benzenebutanoic acid ethyl esterBenzenebutanoic acid, α,γ-dioxo-, ethyl esterBenzenebutanoic acid, .alpha.,.gaMMa.-dioxo-, ethyl ester

NSC 17049NSC-17049STK693411AKOS000118379CS-W0131464-(phenyl)-2,4-dioxo-butyric acid ethyl esterZ104341102Ethyl 2,4-dioxo-4-phenyl-butanoate

Datenbank-Bezeichner

CAS: 6296-54-4
PubChem CID: 226503
DTXSID: DTXSID00280466
EC Number: 692-382-6
Nikkaji: J1.423.543D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 60,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 6
Schwere Atome: 16
Formalladung: 0
Komplexität: 277

Physikochemische Eigenschaften

Schmelzpunkt: 36 · 36-41 °C
Siedepunkt: 167 °C · 167 °C(Press: 5 Torr)
Dichte: 1.173 · 1.173±0.06 g/cm3(Predicted)
Flammpunkt: 110 °C · 110 °C
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: solid
pka: 6.02 · 6.02±0.23(Predicted)
Farbe: Yellow
InChI: InChI=1S/C12H12O4/c1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKey: UVJQQYMWMAISMQ-UHFFFAOYSA-N
SMILES: C1(C=CC=CC=1)C(=O)CC(=O)C(=O)OCC

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute 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.