HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
7-Oxooctansure
7-Oxooctanoic acid · 7-Ketocaprylic acid · 7-ketooctanoic acid · Octanoic acid, 7-oxo- · 7-Oxooctanoic acid 98%
Identifikatoren & physikalische Daten
| CAS No. | 14112-98-2 |
|---|---|
| Summenformel | C8H14O3 |
| Durchschnittliche Molmasse | 158,19 g/mol |
| Monoisotopische Masse | 158,09429431 g/mol |
| SMILES | CC(=O)CCCCCC(=O)O |
| InChIKey | OSAHCBHKCKPJGI-UHFFFAOYSA-N |
| PubChem CID | 26464 |
| ChEBI | CHEBI:180339 |
| EC No. | 237-967-5 |
| DTXSID | DTXSID10161575 |
| Lokaler Name | 7-Oxooctansure |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 140 |
| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106] |
| Schmelzpunkt | 27-29 °C(lit.) |
| Siedepunkt | 160-162 °C4 mm Hg(lit.) |
| Dichte | 1.0543 (rough estimate) |
| Brechungsindex | 1.4310 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| pKa (Säurekonstante) | 4.75±0.10(Predicted) |
| InChI | 1S/C8H14O3/c1-7(9)5-3-2-4-6-8(10)11/h2-6H2,1H3,(H,10,11) |
| InChIKey | OSAHCBHKCKPJGI-UHFFFAOYSA-N |
| SMILES | CC(=O)CCCCCC(O)=O |
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 39 reports by companies from 2 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 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
7-Oxooctanoic acid was employed as test compound to investigate the applicability of high-resolution electrospray ionization mass spectrometry to the measurements of average oxygen to carbon ratio (O/C) in secondary organic aerosols. It may be used in the synthesis of hapten, which was used to obtain antibody for the detection of triacetone triperoxide (an improvised explosive). It may be used in the synthesis of “queen substance” of the honey bee.