Identifikatoren & physikalische Daten
| CAS No. | 22500-92-1 |
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| Summenformel | C6H8O2 |
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| Durchschnittliche Molmasse | 112,13 g/mol |
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| Monoisotopische Masse | 112,0524295 g/mol |
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| SMILES | CC=CC=CC(=O)O |
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| InChIKey | WSWCOQWTEOXDQX-UHFFFAOYSA-N |
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| PubChem CID | 5251 |
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| ChEMBL | CHEMBL4303486 |
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| EC No. | 640-983-9 |
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| DTXSID | DTXSID20859193 |
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Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
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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 | 2 |
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| Schwere Atome | 8 |
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| Formalladung | 0 |
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| Komplexität | 122 |
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| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103] |
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| Kosmetika | Preservative |
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| SpringerMaterials Properties | Crystal structure |
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| Animal Drugs | Pharmaceuticals -> UK Veterinary Medicines Directorate List |
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| Löslichkeit | Slightly soluble in water, freely soluble in ethanol (96 per cent). |
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| Geruch | characteristic |
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| InChI | InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+ |
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| InChIKey | WSWCOQWTEOXDQX-MQQKCMAXSA-N |
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| SMILES | C(O)(=O)/C=C/C=C/C |
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| LogP (Verteilungskoeffizient) | 1.268 (est) |
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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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Regulatorische Informationen | Chemical: 2,4-Hexadienoic acid2,4-Hexadienoic Acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
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| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
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| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
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| Alarmwort | Warnung |
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| Gefahrenhinweise | Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H315 |
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Anwendungen & Verwendung
Verwenden
Pharmaceutic aid (antimicrobial agent).
