HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Dehydroshikimate
DHS · 3-DHS · 4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid · 5-DEHYDROSHIKIMIC ACID · 3-Dehydroshikimic acid · Shikimic Acid Impurity 8 · (-)-3-DehydroShikimicAci · 4,5-DIHYDROXY-3-OXO TRANS
Identifikatoren & physikalische Daten
| CAS No. | 2922-42-1 |
|---|---|
| Summenformel | C7H8O5 |
| Durchschnittliche Molmasse | 172,13 g/mol |
| Monoisotopische Masse | 172,03717335 g/mol |
| SMILES | O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)C1 |
| InChIKey | SLWWJZMPHJJOPH-PHDIDXHHSA-N |
| PubChem CID | 439774 |
| ChEBI | CHEBI:30918 |
| EC No. | 634-499-7 |
| DTXSID | DTXSID701030506 |
Chemische & physikalische Eigenschaften
| XLogP | -1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 94,8 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 255 |
| Collision Cross Section | 132 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]149.1 Ų [M+Na]+ [CCS Type: DT136.77 Ų [M-H]- [CCS Type: DTMethod: stepped-field]132.73 Ų [M+H]+ [CCS Type: DT149.2 Ų [M+Na]+131.9 Ų [M+H]+132.2 Ų [M-H]- |
| Schmelzpunkt | 150-152 °C |
| Siedepunkt | 405.1±45.0 °C(Predicted) |
| Dichte | 1.713±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Methanol (Slightly), Water (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 3.03±0.60(Predicted) |
| Farbe | Off-White to Beige |
| Stabilität | Temperature Sensitive |
| InChI | 1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1 |
| InChIKey | SLWWJZMPHJJOPH-PHDIDXHHSA-N |
| SMILES | O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O || O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Eye Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| R-Sätze (R) | 36 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2 |
Anwendungen & Verwendung
Verwenden
A metabolite of Shikimic Acid