HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
cyclohexandiessigsaeure
1-Cyclohexanediacetic acid · NSC 39839 · NSC 169443 · TIMTEC-BB SBB008597 · Gabapentin Impurity 2 · Gabapentin Impurity 4 · Gabapentin Impurity 9 · Cyclohexyldiaceticacid
Identifikatoren & physikalische Daten
| CAS No. | 4355-11-7 |
|---|---|
| Summenformel | C10H16O4 |
| Durchschnittliche Molmasse | 200,23 g/mol |
| Monoisotopische Masse | 200,10485899 g/mol |
| SMILES | O=C(O)CC1(CC(=O)O)CCCCC1 |
| InChIKey | YQPCHPBGAALCRT-UHFFFAOYSA-N |
| PubChem CID | 78061 |
| EC No. | 224-427-9 |
| DTXSID | DTXSID90918347 |
| Lokaler Name | cyclohexandiessigsaeure |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,6 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 210 |
| Schmelzpunkt | 181-185 °C (lit.) |
| Siedepunkt | 297.96°C (rough estimate) |
| Dichte | 1.1508 (rough estimate) |
| Brechungsindex | 1.4459 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | pK1:3.49pK2:6.96 (25°C) |
| Farbe | White to Off-White |
| InChI | InChI=1S/C10H16O4/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H,11,12)(H,13,14) |
| InChIKey | YQPCHPBGAALCRT-UHFFFAOYSA-N |
| SMILES | C1(CC(O)=O)(CC(O)=O)CCCCC1 |
| LogP (Verteilungskoeffizient) | 1.2 at 21.9℃ |
| CAS Datenbank | 4355-11-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 4.2% (2 of 48) of reports.WarningH315 (95.8%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (95.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (93.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 2 of 48 reports by companies.There are 6 notifications provided by 46 of 48 reports by companies with hazard statement code(s).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. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 09-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/11617 |
| Hazard Classes and Categories | Skin Irrit. 2 (95.8%)Eye Irrit. 2 (95.8%)STOT SE 3 (93.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29172000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25-37/39-26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
1,1-Cyclohexanediacetic Acid (cas# 4355-11-7) is a compound useful in organic synthesis.