2-Oxo-4-phenylbuttersure

2-Oxo-4-phenylbutyric acid

HCID 69732CAS 710-11-2

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)C(=O)CCc1ccccc1
InChIKey: PPKAIMDMNWBOKN-UHFFFAOYSA-N
Summenformel: C10H10O3
Durchschnittliche Molmasse: 178,18 g/mol
Monoisotopische Masse: 178,06299418

Überblick

2-Oxo-4-phenylbutyric acid is a member of benzenes.

Namen und Bezeichner

Bevorzugter Name: 2-Oxo-4-phenylbutyric acid
IUPAC: 2-oxo-4-phenylbutanoic acid
Lokaler Name: 2-Oxo-4-phenylbuttersure
Englischer Name: 2-Oxo-4-phenylbutyric acid
Summenformel: C10H10O3
Molmasse: 178.18

Namen und Synonyme

2-oxo-4-phenylbutanoic acid710-11-22-Oxo-4-phenylbutyric acidEINECS 211-916-7DTXSID10221224RefChem:477745DTXCID10143715211-916-72-Oxo-4-phenyl-butyric acidbenzylpyruvic acidMFCD00969471Benzenebutanoic acid, alpha-oxo-

Weitere Namen anzeigen

CHEMBRDG-BB 40135982-oxo-4-phenyl butanα-Oxobenzenebutanoic acidα-oxo-4-phenylbutanoic Acid4-Oxo-2-Phenylbutanoic acidA-CARBONYLPHENYLBUTYRIC ACID2-OXO-4-PHENYL BUTANOIC ACIDα-CARBONYLPHENYLBUTYRIC ACID

alpha-Oxobenzenebutanoic acid4-phenyl-2-oxobutanoic acidBenzenebutanoic acid, a-oxo-2-oxo-4-phenyl-butanoic acid2-Oxo-4-phenylbutanoate4-phenyl-2-oxobutyric acidCHEMBL16281SCHEMBL258545

Datenbank-Bezeichner

CAS: 710-11-2
PubChem CID: 69732
DTXSID: DTXSID10221224
ChEMBL: CHEMBL16281
ChEBI: CHEBI:181422
UNII: ZRJ8BR4W8R
EC Number: 211-916-7
Nikkaji: J193.081H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 13
Formalladung: 0
Komplexität: 192

Physikochemische Eigenschaften

Schmelzpunkt: 47 to · 47.0 to 51.0 °C
Siedepunkt: 314.4 · 314.4±21.0 °C(Predicted)
Dichte: 1.212 · 1.212±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
pka: 2.53 · 2.53±0.54(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Light yellow
InChI: InChI=1S/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
InChIKey: PPKAIMDMNWBOKN-UHFFFAOYSA-N
SMILES: C1(=CC=CC=C1)CCC(=O)C(=O)O
CAS Datenbank: 710 · 710-11-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.