HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Hexadecandisure
HEXADECANE · THAPSIC ACID · hexadecanedioate · 1,16-HEXADECANEDIOIC ACID · HEXADECANE DIACID · Hexadecandioic Acid · HEXADECANEDIOIC ACID · DICARBOXYLIC ACID C16
Identifikatoren & physikalische Daten
| CAS No. | 505-54-4 |
|---|---|
| Summenformel | C16H30O4 |
| Durchschnittliche Molmasse | 286,41 g/mol |
| Monoisotopische Masse | 286,21440944 g/mol |
| SMILES | O=C(O)CCCCCCCCCCCCCCC(=O)O |
| InChIKey | QQHJDPROMQRDLA-UHFFFAOYSA-N |
| PubChem CID | 10459 |
| ChEMBL | CHEMBL4519590 |
| ChEBI | CHEBI:73722 |
| EC No. | 208-013-5 |
| DTXSID | DTXSID2060129 |
| Lokaler Name | Hexadecandisure |
Chemische & physikalische Eigenschaften
| XLogP | 5,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,6 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 15 |
| Schwere Atome | 20 |
| Formalladung | 0 |
| Komplexität | 225 |
| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117] |
| SpringerMaterials Properties | Boiling point |
| Schmelzpunkt | 120 - 123 °C120-123 °C(lit.) |
| Physical Description | Solid |
| Siedepunkt | 451.08°C (rough estimate) |
| Dichte | 1.0351 (rough estimate) |
| Dampfdruck | 0Pa at 25℃ |
| Brechungsindex | 1.4485 (estimate) |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly)5.098mg/L at 20℃ |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 4.48±0.10(Predicted) |
| Farbe | White to Off-White |
| BRN | 1792831 |
| Stabilität | Stable. Incompatible with bases, oxidizing agents, reducing agents. Combustible. |
| InChI | 1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20) |
| InChIKey | YGMGJMSLLNODQV-UHFFFAOYSA-N |
| SMILES | OC(=O)CCCCCCCCCCCCCCC(O)=O |
| LogP (Verteilungskoeffizient) | 4.67 at 25℃ |
| CAS Datenbank | 505-54-4(CAS DataBase Reference) |
| EPA chemische Informationen | Hexadecanedioic acid (505-54-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (50%): 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 18-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27395 |
| Hazard Classes and Categories | Skin Irrit. 2 (50%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29171900 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Hexadecanedioic Acid is a useful research intermediate for the studies of blood pressure regulations in humans. Hexadecandedioate works in collaboration with SLCO1B1 as a potential therapy for statin.