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(Z)-1-Propen-1,2,3-tricarboxylsure
cis-Aconitate · (Z)-Prop-1-ene-1,2,3-tricarboxylic acid · (1E)-prop-1-ene-1,2,3-tricarboxylic acid · (1Z)-Prop-1-ene-1,2,3-tricarboxylic acid · FEMA 2010 · NSC 227901 · cis-aconitic · cis-Aconic acid
Identifikatoren & physikalische Daten
| CAS No. | 499-12-7 |
|---|---|
| Summenformel | C6H6O6 |
| Durchschnittliche Molmasse | 174,11 g/mol |
| Monoisotopische Masse | 174,01643791 g/mol |
| SMILES | O=C(O)/C=C(/CC(=O)O)C(=O)O |
| InChIKey | GTZCVFVGUGFEME-IWQZZHSRSA-N |
| PubChem CID | 643757 |
| ChEMBL | CHEMBL347285 |
| ChEBI | CHEBI:32805 |
| EC No. | 209-564-4 |
| DTXSID | DTXSID30883449 |
| Lokaler Name | (Z)-1-Propen-1,2,3-tricarboxylsure |
Chemische & physikalische Eigenschaften
| XLogP | -1 |
|---|---|
| Polarare Oberfläche (TPSA) | 112 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 251 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| LogP (Verteilungskoeffizient) | -0.140 |
| Löslichkeit | 400.0 mg/mLAqueous Base (Slightly), DMSO (Slightly), Methanol (Slightly)Soluble in water, alcohol. Slightly soluble in ether. |
| Siedepunkt | 542.00 to 543.00 °C. @ 760.00 mm Hg225.05°C (rough estimate) |
| Schmelzpunkt | 125 °C122 °C (lit.) |
| Physical Description | Solid |
| Collision Cross Section | 152.21 Ų [M+H]+ [CCS Type: DTMethod: stepped-field] |
| Dichte | 1.660 |
| Brechungsindex | 1.5860 (estimate) |
| FEMA | 2010 | ACONITIC ACID |
| Lagerbedingungen | -20°C |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 1.95(at 25℃) |
| Farbe | White to Off-White |
| pH | 3.05(1 mM solution)2.21(10 mM solution)1.55(100 mM solution) |
| Geruch | bland |
| BRN | 1725829 |
| Stabilität | Hygroscopic, Light Sensitive |
| InChI | 1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1- |
| InChIKey | GTZCVFVGUGFEME-IWQZZHSRSA-N |
| SMILES | OC(=O)C\C(=C\C(O)=O)C(O)=O |
| LogP (Verteilungskoeffizient) | -0.14 |
| CAS Datenbank | 585-84-2(CAS DataBase Reference) |
| EPA chemische Informationen | 1-Propene-1,2,3-tricarboxylic acid, (1Z)- (585-84-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 33.3% (3 of 9) of reports.WarningH302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (66.7%) |
| F | 3 |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2917198090 |
| R-Sätze (R) | 36/38-40-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36/37-36 |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Gefahrenklasse | Carc. 1BEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
cis-Aconitic Acid is the cis-isomer of Aconitic Acid. The conjugate base of cis-Aconitic Acid is an intermediate in the isomerization of citrate and isocitrate in the citric acid cycle.