HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Tetrahydro-5-oxofuran-2,3-dicarbonsure
ISOCITRIC ACID LACTONE · DL-ISOCITRIC ACID GAMMA-LACTONE · ISOCITRICLACTONE · DL-ISOCITRIC LACTONE · Dl-isocitrate lactone · DL-ISOCITRIC ACID LACTONE · Isocitric acid lactone 97% · ISOCITRIC ACID LACTONE, DL-
Identifikatoren & physikalische Daten
| CAS No. | 27584-86-7 |
|---|---|
| Summenformel | C6H6O6 |
| Durchschnittliche Molmasse | 174,11 g/mol |
| Monoisotopische Masse | 174,01643791 g/mol |
| SMILES | O=C1CC(C(=O)O)C(C(=O)O)O1 |
| InChIKey | UKZDIMBDWHZXOK-UHFFFAOYSA-N |
| PubChem CID | 98259 |
| ChEBI | CHEBI:139374 |
| EC No. | 225-178-9 |
| DTXSID | DTXSID40901062 |
| Lokaler Name | Tetrahydro-5-oxofuran-2,3-dicarbonsure |
Chemische & physikalische Eigenschaften
| XLogP | -1 |
|---|---|
| Polarare Oberfläche (TPSA) | 101 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 244 |
| Schmelzpunkt | 162-165 °C(lit.) |
| Siedepunkt | 225.05°C (rough estimate) |
| Dichte | 1.4285 (rough estimate) |
| Brechungsindex | 1.5860 (estimate) |
| Lagerbedingungen | -20°C Freezer, Under inert atmosphere |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly), Water (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 2.72±0.40(Predicted) |
| Farbe | White to Off-White |
| BRN | 174242 |
| InChI | 1S/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11) |
| InChIKey | UKZDIMBDWHZXOK-UHFFFAOYSA-N |
| SMILES | OC(=O)C1CC(=O)OC1C(O)=O |
| CAS Datenbank | 4702-32-3(CAS DataBase Reference) |
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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
DL-Isocitric Acid Lactone was identified as a component in Aloe vera leaves and commercial aloe juice powders.