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3-Oxocyclopentanecarboxylic acid
3-OXOCYCLOPENTANE-1-CARBOXYLIC ACID · 3-Oxocyclopentanecar · 1-Carboxy-3-oxocyclopentane · 3-Oxocyclopentanecarboxyl... · 3-OXOCYCLOPENTANECARBOXYLIC ACID · 3-ketocyclopentanecarboxylic acid · 3-OxocyclopentanecarboxylicAcid>Cyclopentanecarboxylicacid, 3-oxo- · 3-OXO-1-CYCLOPENTANECARBOXYLIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 98-78-2 |
|---|---|
| Summenformel | C6H8O3 |
| Durchschnittliche Molmasse | 128,13 g/mol |
| Monoisotopische Masse | 128,04734412 g/mol |
| SMILES | O=C1CCC(C(=O)O)C1 |
| InChIKey | RDSNBKRWKBMPOP-UHFFFAOYSA-N |
| PubChem CID | 227798 |
| ChEMBL | CHEMBL5853348 |
| ChEBI | CHEBI:71213 |
| EC No. | 692-136-8 |
| DTXSID | DTXSID90281043 |
Chemische & physikalische Eigenschaften
| XLogP | -0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 150 |
| Schmelzpunkt | 59-62 °C (lit.) |
| Siedepunkt | 150°C/1.5mmHg(lit.) |
| Dichte | 1.314±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 4.62±0.20(Predicted) |
| Farbe | White to Almost white |
| InChI | InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9) |
| InChIKey | RDSNBKRWKBMPOP-UHFFFAOYSA-N |
| SMILES | C1(C(O)=O)CCC(=O)C1 |
| CAS Datenbank | 98-78-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 87.5% (28 of 32) of all reports.WarningH315 (12.5%): 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 32 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (12.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29183000 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 26-36/37/39-37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Oxo-1-cyclopentanecarboxylic acid is a useful chemical reagent.