HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 76977Erstellt: 27. Oktober 2026
Pyren-1-buttersure
PyBA · Pyrenebutyric acid · NSC 30833 · 1-pyrenebutyrate · Pyrenebutyric aci · Pyren-1-buttersure · 1-PYRENEBUTYRIC ACID · pyrene-1-butyric acid
https://huagongshe.com/de/chemical/76977
Identifikatoren & physikalische Daten
| CAS No. | 25338-56-1 |
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| Summenformel | C20H16O2 |
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| Durchschnittliche Molmasse | 288,3 g/mol |
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| Monoisotopische Masse | 288,11502975 g/mol |
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| SMILES | O=C(O)CCCc1ccc2ccc3cccc4ccc1c2c34 |
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| InChIKey | QXYRRCOJHNZVDJ-UHFFFAOYSA-N |
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| PubChem CID | 76977 |
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| ChEMBL | CHEMBL1484333 |
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| EC No. | 222-354-7 |
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| DTXSID | DTXSID4063032 |
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| Lokaler Name | Pyren-1-buttersure |
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Chemische & physikalische Eigenschaften
| XLogP | 5,1 |
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| Polarare Oberfläche (TPSA) | 37,3 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 2 |
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| Frei drehbare Bindungen | 4 |
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| Schwere Atome | 22 |
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| Formalladung | 0 |
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| Komplexität | 418 |
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| Polymers | Other Classes -> Polycyclic Aromatic Hydrocarbons |
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| Physical Description | Light brown powder[Sigma-Aldrich MSDS] |
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| Schmelzpunkt | 184-186 °C (lit.) |
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| Siedepunkt | 370.57°C (rough estimate) |
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| Dichte | 1.1742 (rough estimate) |
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| Brechungsindex | 1.4800 (estimate) |
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| Lagerbedingungen | Store below +30°C. |
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| Löslichkeit | DMSO (Slightly), Methanol (Slightly, Heated)Partially soluble in water. |
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| Aggregatzustand | Crystalline Powder |
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| pKa (Säurekonstante) | 4.76±0.10(Predicted) |
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| Farbe | Pale yellow or yellow-beige |
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| BRN | 2140554 |
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| InChI | InChI=1S/C20H16O2/c21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h1,4-5,7-12H,2-3,6H2,(H,21,22) |
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| InChIKey | QXYRRCOJHNZVDJ-UHFFFAOYSA-N |
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| SMILES | C1(CCCC(O)=O)=C2C3=C4C(C=C2)=CC=CC4=CC=C3C=C1 |
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| CAS Datenbank | 3443-45-6(CAS DataBase Reference) |
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| EPA chemische Informationen | 1-Pyrenebutanoic acid (3443-45-6) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Gefahrenübersicht | A skin and strong eye irritant[Sigma-Aldrich MSDS] See Pyrene. |
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| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| TSCA-Inventar-Status | TSCA listed |
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| UN-Transportnummer | UN 3077 9/PG 3 |
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| Zollcode | 2916 39 90 |
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| R-Sätze (R) | 36/37/38-50 |
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| Gefahrensymbole | Xi |
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| Sicherheitshinweise (S) | 26-36-61 |
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| Lagerklasse | 11 - Combustible Solids |
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| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
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