HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
8-Methoxy-8-oxooctanoic acid
8-Methoxy-8-oxooctanoic acid · MONOMETHYL SUBERATE · Monomethyl octanoate · MonomethylSuberate>Monomethyl Octaneoate · Suberic acid MonoMethy · Monomethyl octanedioate · SUBERIC ACID MONOMETHYL · METHYL HYDROGEN SUBERATE
Identifikatoren & physikalische Daten
| CAS No. | 3946-32-5 |
|---|---|
| Summenformel | C9H16O4 |
| Durchschnittliche Molmasse | 188,22 g/mol |
| Monoisotopische Masse | 188,10485899 g/mol |
| SMILES | COC(=O)CCCCCCC(=O)O |
| InChIKey | KOVPXZDUVJGGFU-UHFFFAOYSA-N |
| PubChem CID | 554191 |
| EC No. | 609-687-7 |
| DTXSID | DTXSID90339174 |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 165 |
| Schmelzpunkt | 17-19 °C (lit.) |
| Siedepunkt | 185-186 °C/18 mmHg (lit.) |
| Dichte | 1.047 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.444(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO, Methanol |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 4.76±0.10(Predicted) |
| Farbe | Colourless |
| InChI | InChI=1S/C9H16O4/c1-13-9(12)7-5-3-2-4-6-8(10)11/h2-7H2,1H3,(H,10,11) |
| InChIKey | KOVPXZDUVJGGFU-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)CCCCCCC(O)=O |
| CAS Datenbank | 3946-32-5 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): 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 41 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 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29171900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Suberic acid monomethyl ester was used in the synthetic preparation of Prostaglandin E1 (P838600), a primary prostaglandin and a peripheral vasodilator.