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Propan-1,2,3-tricarbonsure
1,2,3-PROPANETRICARBOXYLIC ACID · PROPANE-1,2,3-TRICARBOXYLIC ACID · Tricarballylicacid,99% · TricarbaL · AKOS 223-48 · Tricarballylate · Carballylic acid · (Hoocch2)2chcooh
Identifikatoren & physikalische Daten
| CAS No. | 99-14-9 |
|---|---|
| Summenformel | C6H8O6 |
| Durchschnittliche Molmasse | 176,12 g/mol |
| Monoisotopische Masse | 176,03208798 g/mol |
| SMILES | O=C(O)CC(CC(=O)O)C(=O)O |
| InChIKey | KQTIIICEAUMSDG-UHFFFAOYSA-N |
| PubChem CID | 14925 |
| ChEMBL | CHEMBL1236394 |
| ChEBI | CHEBI:45969 |
| EC No. | 202-733-3 |
| DTXSID | DTXSID8059186 |
| Lokaler Name | Propan-1,2,3-tricarbonsure |
Chemische & physikalische Eigenschaften
| XLogP | -1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 112 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 192 |
| Stoffklassen | Other Classes -> Organic Acids |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Löslichkeit | 3.32E+05 mg/L @ 18C (exp)H2O: 50 mg/mL, clearSoluble in water (500 mg/ml at 18°C), methanol, and ether (slightly). |
| Schmelzpunkt | 166 °C156-161 °C(lit.) |
| Physical Description | Solid[Merck Index] Crystalline solid[Alfa Aesar MSDS] |
| Siedepunkt | 227.71°C (rough estimate) |
| Dichte | 1.3744 (rough estimate) |
| Brechungsindex | 1.5860 (estimate) |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Fine Crystalline Powder |
| pKa (Säurekonstante) | pK1 (30°): 3.49pK2: 4.58pK3: 5.83 |
| Farbe | Off-white to light brown |
| Merck | 14,9622 |
| BRN | 1783567 |
| Henry-Konstante | 1.9×109 mol/(m3Pa) at 25℃, Isaacman-VanWertz et al. (2016) |
| Kosmetik-Inhaltsstoffe Funktionen | CHELATINGBUFFERING |
| InChI | 1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12) |
| InChIKey | KQTIIICEAUMSDG-UHFFFAOYSA-N |
| SMILES | OC(=O)CC(CC(O)=O)C(O)=O |
| LogP (Verteilungskoeffizient) | -1.420 (est) |
| CAS Datenbank | 99-14-9(CAS DataBase Reference) |
| EPA chemische Informationen | 1,2,3-Propanetricarboxylic acid (99-14-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 6.4% (6 of 94) of reports.WarningH315 (93.6%): 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 94 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1,2,3-Propanetricarboxylic acidCommission Regulation (EC) No 451/20001,2,3-Propanetricarboxylic 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. |
| Gefahrenübersicht | An irritant[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (93.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29171900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
It is used as an alternative to DMDHEU (formaldehyde releasing cross- linking agent).