HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 82011Erstellt: 23. Oktober 2026
γ-Oxopyren-1-buttersure
γ-oxo-1-pyrenebutyric acid · LABOTEST-BB LT00112354 · y-Oxo-1-pyrenebutyric acid · γ-Oxopyrene-1-butyric acid · γ-Oxopyrene-1-butanoic acid · 1-Pyrenebutanoic acid, γ-oxo- · GAMMA-OXO-1-PYRENEBUTYRIC ACID · gamma-oxopyrene-1-butyric acid
https://huagongshe.com/de/chemical/82011
Identifikatoren & physikalische Daten
| CAS No. | 7499-60-7 |
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| Summenformel | C20H14O3 |
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| Durchschnittliche Molmasse | 302,3 g/mol |
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| Monoisotopische Masse | 302,09429431 g/mol |
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| SMILES | O=C(O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34 |
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| InChIKey | AAJQTWWVKREOQP-UHFFFAOYSA-N |
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| PubChem CID | 82011 |
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| ChEMBL | CHEMBL265698 |
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| EC No. | 231-354-6 |
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| DTXSID | DTXSID20225950 |
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| Lokaler Name | γ-Oxopyren-1-buttersure |
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Chemische & physikalische Eigenschaften
| XLogP | 4,1 |
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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 | 23 |
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| Formalladung | 0 |
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| Komplexität | 485 |
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| Endocrine Disruptors | Potential endocrine disrupting compound |
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| Schmelzpunkt | 184 °C (dec.)(lit.) |
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| Siedepunkt | 383.36°C (rough estimate) |
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| Dichte | 1.2559 (rough estimate) |
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| Brechungsindex | 1.4618 (estimate) |
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| Lagerbedingungen | Sealed in dry,Room Temperature |
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| pKa (Säurekonstante) | 4.53±0.17(Predicted) |
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| InChI | 1S/C20H14O3/c21-17(10-11-18(22)23)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)20(14)19(12)13/h1-9H,10-11H2,(H,22,23) |
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| InChIKey | AAJQTWWVKREOQP-UHFFFAOYSA-N |
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| SMILES | OC(=O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34 |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 4 (100%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| R-Sätze (R) | 20/21/22-36/37/38 |
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| Gefahrensymbole | Xn |
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| Sicherheitshinweise (S) | 26-36 |
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| Lagerklasse | 11 - Combustible Solids |
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| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
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