Ethyl 3-oxo-4-phenylbutanoate

HCID 225855CAS 718-08-1

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Grundinformationen

Standard-SMILES: CCOC(=O)CC(=O)Cc1ccccc1
InChIKey: BOZNWXQZCYZCSH-UHFFFAOYSA-N
Summenformel: C12H14O3
Durchschnittliche Molmasse: 206,24 g/mol
Monoisotopische Masse: 206,0942943

Namen und Bezeichner

Bevorzugter Name: Ethyl 3-oxo-4-phenylbutanoate
IUPAC: ethyl 3-oxo-4-phenylbutanoate
Englischer Name: Ethyl 3-oxo-4-phenylbutanoate
Summenformel: C12H14O3
Molmasse: 206.24

Namen und Synonyme

ethyl 3-oxo-4-phenylbutanoateDTXSID40280147RefChem:595058DTXCID90231301829-173-8718-08-13-OXO-4-PHENYL-BUTYRIC ACID ETHYL ESTERETHYL 4-PHENYLACETOACETATEMFCD03844818Ethyl 3-oxo-4-phenylbutyrateethyl 3-oxo-4-phenyl-butanoateEthyl3-oxo-4-phenylbutanoate

Weitere Namen anzeigen

Ethyl 4-phenylacetBMK/PMK Oil and PowderEthyl 3-oxo-4-phenyl-butyric acid4-Phenyl-3-oxobutanoic acid ethyl ester

NSC15691ethyl 4-phenyl-3-oxobutyrateSCHEMBL319873BOZNWXQZCYZCSH-UHFFFAOYSA-NNSC-15691AKOS010951687b-Oxo-benzenebutanoic acid ethyl esterCS-W018590

Datenbank-Bezeichner

CAS: 718-08-1
PubChem CID: 225855
DTXSID: DTXSID40280147
EC Number: 829-173-8
Nikkaji: J471.203J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 6
Schwere Atome: 15
Formalladung: 0
Komplexität: 217

Physikochemische Eigenschaften

Siedepunkt: 290 ℃ · 290℃
Dichte: 1.091 · 1.091
Brechungsindex: 1.054 · 1.054-1.059
Flammpunkt: 124 ℃ · 124℃
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Sparingly)
Aggregatzustand: Oil
pka: 10.49 · 10.49±0.46(Predicted)
Farbe: Colourless to Light Yellow
InChI: InChI=1S/C12H14O3/c1-2-15-12(14)9-11(13)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKey: BOZNWXQZCYZCSH-UHFFFAOYSA-N
SMILES: C1(C=CC=CC=1)CC(=O)CC(=O)OCC

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 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.