HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 71Erstellt: 24. Oktober 2026
2-Oxoadipic acid
2-Oxoadipate · Oxoadipic acid · 2-oxoadipic acid · 2-Ketoadipic acid · 2-oxohexanedioic acid · 2-oxoadipicaci · A-KETOADIPIC ACID · alpha-ketoadipicacid
https://huagongshe.com/de/chemical/71
Identifikatoren & physikalische Daten
| CAS No. | 3184-35-8 |
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| Summenformel | C6H8O5 |
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| Durchschnittliche Molmasse | 160,12 g/mol |
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| Monoisotopische Masse | 160,03717336 g/mol |
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| SMILES | O=C(O)CCCC(=O)C(=O)O |
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| InChIKey | FGSBNBBHOZHUBO-UHFFFAOYSA-N |
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| PubChem CID | 71 |
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| ChEBI | CHEBI:15753 |
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| EC No. | 636-531-5 |
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| DTXSID | DTXSID20185702 |
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Chemische & physikalische Eigenschaften
| XLogP | -0,5 |
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| Polarare Oberfläche (TPSA) | 91,7 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 5 |
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| Frei drehbare Bindungen | 5 |
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| Schwere Atome | 11 |
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| Formalladung | 0 |
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| Komplexität | 183 |
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| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117] |
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| Schmelzpunkt | 127 °C123-125 °C(lit.) |
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| Physical Description | Solid |
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| Collision Cross Section | 132.2 Ų [M+Na-2H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]129.65 Ų [M+Na-2H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]132.6 Ų [M-2H+Na]- |
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| Siedepunkt | 364.3±25.0 °C(Predicted) |
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| Dichte | 1.405±0.06 g/cm3(Predicted) |
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| Lagerbedingungen | 2-8°C |
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| Löslichkeit | Water: 250 mg/ml, sonicated |
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| Aggregatzustand | A solid |
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| pKa (Säurekonstante) | 2.53±0.54(Predicted) |
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| Farbe | Off-white to light yellow |
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| InChI | 1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11) |
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| InChIKey | FGSBNBBHOZHUBO-UHFFFAOYSA-N |
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| SMILES | OC(=O)CCCC(=O)C(O)=O |
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| LogP (Verteilungskoeffizient) | -1.220 (est) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 39 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 | Hexanedioic acid, 2-oxo-: Does not have an individual approval but may be used under an appropriate group standard |
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| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
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| Gesundheitliche Auswirkungen | Chronically high levels of oxoadipic acid are associated with at least 2 inborn errors of metabolism including: 2-aminoadipic and 2-oxoadipic aciduria. |
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| Toxizitätsübersicht | In the matrix of mitochondria, 2-oxoadipate is decarboxylated to glutaryl-CoA by the 2-oxoadipate dehydrogenase complex and then converted to acetyl-CoA. Accumulation of oxoadipic acid in the body has been shown to be toxic. |
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| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
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| Wassergefährdungsklasse (WGK) | 1 |
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| Zollcode | 29183000 |
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| R-Sätze (R) | 36/37/38 |
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| Gefahrensymbole | Xi |
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| Sicherheitshinweise (S) | 26-36 |
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| Lagerklasse | 11 - Combustible Solids |
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| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2 |
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