HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 69732Erstellt: 24. Oktober 2026
2-Oxo-4-phenylbuttersure
BENZYLPYRUVIC ACID · CHEMBRDG-BB 4013598 · 2-oxo-4-phenyl butan · α-Oxobenzenebutanoic acid · 2-OXO-4-PHENYL-BUTYRIC ACID · α-oxo-4-phenylbutanoic Acid · 4-Oxo-2-Phenylbutanoic acid · A-CARBONYLPHENYLBUTYRIC ACID
https://huagongshe.com/de/chemical/69732
Identifikatoren & physikalische Daten
| CAS No. | 710-11-2 |
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| Summenformel | C10H10O3 |
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| Durchschnittliche Molmasse | 178,18 g/mol |
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| Monoisotopische Masse | 178,06299418 g/mol |
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| SMILES | O=C(O)C(=O)CCc1ccccc1 |
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| InChIKey | PPKAIMDMNWBOKN-UHFFFAOYSA-N |
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| PubChem CID | 69732 |
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| ChEMBL | CHEMBL16281 |
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| ChEBI | CHEBI:181422 |
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| EC No. | 211-916-7 |
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| DTXSID | DTXSID10221224 |
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| Lokaler Name | 2-Oxo-4-phenylbuttersure |
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Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
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| Polarare Oberfläche (TPSA) | 54,4 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 4 |
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| Schwere Atome | 13 |
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| Formalladung | 0 |
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| Komplexität | 192 |
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| Schmelzpunkt | 47.0 to 51.0 °C |
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| Siedepunkt | 314.4±21.0 °C(Predicted) |
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| Dichte | 1.212±0.06 g/cm3(Predicted) |
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| Lagerbedingungen | Sealed in dry,2-8°C |
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| pKa (Säurekonstante) | 2.53±0.54(Predicted) |
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| Aggregatzustand | powder to crystal |
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| Farbe | White to Light yellow |
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| 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) |
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| InChIKey | PPKAIMDMNWBOKN-UHFFFAOYSA-N |
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| SMILES | C1(=CC=CC=C1)CCC(=O)C(=O)O |
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| CAS Datenbank | 710-11-2(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | DangerH315 (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. |
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| Hazard Classes and Categories | Skin Irrit. 2 (75%) |
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| Zollcode | 2915601990 |
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| R-Sätze (R) | 41 |
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| Gefahrensymbole | Xi |
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| Sicherheitshinweise (S) | 26-39 |
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| Gefahrenklasse | IRRITANT |
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