HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 72871Erstellt: 27. Oktober 2026
3-Benzoylpropionsure
4-OXO-4-PHENYLBUTANOIC ACID · 4-Phenyl-4-oxobutanoic acid · Benzenebutanoic acid, .gamma.-oxo- · SKL917 · 3-Benzoyl · 3-benzoylpropionic · LABOTEST-BB LT00452552 · 3-Benzoylpropinic acid
https://huagongshe.com/de/chemical/72871
Identifikatoren & physikalische Daten
| CAS No. | 2051-95-8 |
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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)CCC(=O)c1ccccc1 |
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| InChIKey | KMQLIDDEQAJAGJ-UHFFFAOYSA-N |
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| PubChem CID | 72871 |
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| ChEMBL | CHEMBL461681 |
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| ChEBI | CHEBI:64437 |
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| EC No. | 218-135-0 |
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| DTXSID | DTXSID4062149 |
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| Lokaler Name | 3-Benzoylpropionsure |
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Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
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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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| Dampfdruck | 0.0000973 [mmHg] |
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| Physical Description | Light brown crystalline solid[Sigma-Aldrich MSDS] |
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| Schmelzpunkt | 114-117 °C(lit.) |
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| Siedepunkt | 270.41°C (rough estimate) |
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| Dichte | 1.1601 (rough estimate) |
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| Brechungsindex | 1.5370 (estimate) |
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| Lagerbedingungen | 2-8°C |
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| Löslichkeit | Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly) |
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| Aggregatzustand | Crystalline Powder |
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| pKa (Säurekonstante) | 4.53±0.17(Predicted) |
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| Farbe | White to cream |
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| BRN | 639757 |
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| InChI | InChI=1S/C10H10O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13) |
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| InChIKey | KMQLIDDEQAJAGJ-UHFFFAOYSA-N |
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| SMILES | C1C=C(C(=O)CCC(=O)O)C=CC=1 |
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| CAS Datenbank | 2051-95-8(CAS DataBase Reference) |
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| EPA chemische Informationen | Benzenebutanoic acid, .gamma.-oxo- (2051-95-8) |
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Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.1% (1 of 48) of reports.WarningH315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (95.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory 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)Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 48 reports by companies.There are 7 notifications provided by 47 of 48 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
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| Regulatorische Informationen | 3-Benzoylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard |
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| Gefahrenübersicht | A skin and strong eye irritant[Sigma-Aldrich MSDS] |
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| Hazard Classes and Categories | Skin Irrit. 2 (97.9%)Eye Irrit. 2 (97.9%)STOT SE 3 (95.8%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| TSCA-Inventar-Status | TSCA listed |
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| Zollcode | 29183000 |
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| R-Sätze (R) | 36/37/38-20/21/22 |
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| Gefahrensymbole | Xi,Xn |
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| Sicherheitshinweise (S) | |
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