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Korksure
OCTANEDIOIC ACID · suberic · octandioic acid · 1,8-Octanedioic acid · KORK ACID · CORK ACID · 142-144℃ · Suberic aci
Identifikatoren & physikalische Daten
| CAS No. | 505-48-6 |
|---|---|
| Summenformel | C8H14O4 |
| Durchschnittliche Molmasse | 174,19 g/mol |
| Monoisotopische Masse | 174,08920893 g/mol |
| SMILES | O=C(O)CCCCCCC(=O)O |
| InChIKey | TYFQFVWCELRYAO-UHFFFAOYSA-N |
| PubChem CID | 10457 |
| ChEMBL | CHEMBL1162491 |
| ChEBI | CHEBI:9300 |
| EC No. | 208-010-9 |
| DTXSID | DTXSID8021644 |
| Lokaler Name | Korksure |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,6 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 135 |
| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117] |
| Löslichkeit | 11.9 mg/mL1.6g/l0.6 g/L (20 ºC) |
| Siedepunkt | 345.50 °C. @ 760.00 mm Hg230 °C15 mm Hg(lit.) |
| Schmelzpunkt | 144 °C140-144 °C(lit.) |
| Physical Description | Other Solid |
| Collision Cross Section | 133.2 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]136 Ų [M-H]- |
| Dichte | 1.3010 (rough estimate) |
| Dampfdruck | 0Pa at 22.85℃ |
| Brechungsindex | 1.4370 (estimate) |
| Flammpunkt | 203 °C |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 4.52(at 25℃) |
| Farbe | White to cream |
| pH | 3.79(1 mM solution)3.27(10 mM solution)2.76(100 mM solution) |
| Merck | 14,8862 |
| BRN | 1210161 |
| Henry-Konstante | 1.8×106 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| Stabilität | Stable. Combustible. Incompatible with strong oxidizing agents, reducing agents, bases. |
| InChI | 1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) |
| InChIKey | TYFQFVWCELRYAO-UHFFFAOYSA-N |
| SMILES | OC(=O)CCCCCCC(O)=O |
| LogP (Verteilungskoeffizient) | 0.59 at 25℃ and pH7.08 |
| CAS Datenbank | 505-48-6(CAS DataBase Reference) |
| NIST chemische Informationen | Octanedioic acid(505-48-6) |
| EPA chemische Informationen | Octanedioic acid (505-48-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.4% (7 of 291) of reports.WarningH319 (97.6%): 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 291 reports by companies from 7 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Octanedioic acidOctanedioic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Octanedioic acid are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 23-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27209Octanedioic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Hazard Classes and Categories | Eye Irrit. 2A (97.6%) |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29171990 |
| R-Sätze (R) | 36-36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-39-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2 |
| Selbstentzündungstemperatur | 430°C |
Anwendungen & Verwendung
Beschreibung
It was firstly produced by nitric acid oxidation of cork (Latin suber) material and then from castor oil. The oxidation of ricinoleic acid produces, by splitting at the level of the double bond and at the level of the OH group, at the same time, suberic acid (octanedioic acid) and the next homologue azelaic acid. Suberic acid was used in the manufacture of alkyd resins and in the synthesis of polyamides leading to nylon.