Ethyl-2-oxo-4-phenylbutyrat

Ethyl alpha-oxobenzenebutanoate

HCID 562087CAS 64920-29-2

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Grundinformationen

Standard-SMILES: CCOC(=O)C(=O)CCc1ccccc1
InChIKey: STPXIOGYOLJXMZ-UHFFFAOYSA-N
Summenformel: C12H14O3
Durchschnittliche Molmasse: 206,24 g/mol
Monoisotopische Masse: 206,09429431

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: Ethyl alpha-oxobenzenebutanoate
IUPAC: ethyl 2-oxo-4-phenylbutanoate
Lokaler Name: Ethyl-2-oxo-4-phenylbutyrat
Englischer Name: Ethyl 2-oxo-4-phenylbutyrate
Summenformel: C12H14O3
Molmasse: 206.24

Namen und Synonyme

Ethyl 2-oxo-4-phenylbutyrate64920-29-2Ethyl BenzylpyruvateDTXSID10577935YNU9LPT51DTXCID2031582OPBE compoundRefChem:596127Ethyl alpha-oxobenzenebutanoate265-276-9Ethyl 2-oxo-4-phenylbutanoateETHYL-2-OXO-4-PHENYLBUTYRATE

Weitere Namen anzeigen

KETO ESTEREthyl 2-oxy-butyrate2-oxo-4-phenylhexanoate2 - oxo -4 - ethyl benzeneETHYL-2-OXO-4-PHENYLBUTRATEEthy 2-oxo-4-phenylbutyrateEthyl α-oxobenzenebutanoateEthyl-2-oxo-4-pheny1Butyrate

MFCD00037533ethyl 2-oxo-4-phenyl-butanoate2-oxo-4-phenylbutanoic acid ethyl ester2-Oxo-4-phenylbutyric Acid Ethyl EsterEthyl 2-oxo-4-phenylbutyrate (>90%)2-oxo-4-phenyl butyric acid ethyl esterEthyl 2-oxo-4-phenylbutanoate #AC8658

Datenbank-Bezeichner

CAS: 64920-29-2
PubChem CID: 562087
DTXSID: DTXSID1057793
ChEMBL: CHEMBL3183364
UNII: 5YNU9LPT51
EC Number: 265-276-9
Nikkaji: J138.296I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
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: 132 °C/2 · 132 °C/2 mmHg (lit.)
Dichte: 1.091 g/mL · 1.091 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.504(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand: Oil
Farbe: Colourless
BRN: 2725083 · 2725083
InChI: InChI=1S/C12H14O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKey: STPXIOGYOLJXMZ-UHFFFAOYSA-N
SMILES: C(C1C=CC=CC=1)CC(=O)C(=O)OCC
CAS Datenbank: 64920 · 64920-29-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 80% (4 of 5) of all reports.

Warning

H315 (20%): Causes skin irritation [Warning Skin corrosion/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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 19-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18726

Benzenebutanoic acid, .alpha.-oxo-, ethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (20%)

Sicherheitsdaten

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 23-24/25-36/37-26
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen

VerwendenEthyl 2-oxo-4-phenylbutyrate may be used in the synthesis of ethyl (R)-2-hydroxy-4-phenylbutyrate, an important chiral precursor for angiotensin-converting enzyme (ACE) inhibitor.