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Phytanic Acid
Phytanoic Acid · C01607 · Phytanate · Phytanic acid · METHYLATED PHYTANIC ACID · Phytanic acid (Standard) · 3,7,1,15-tetramethyldecahexalkaneacid · 3,7,11,15-TETRAMETHYLHEXADECANOIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 14721-66-5 |
|---|---|
| Summenformel | C20H40O2 |
| Durchschnittliche Molmasse | 312,5 g/mol |
| Monoisotopische Masse | 312,30283052 g/mol |
| SMILES | CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O |
| InChIKey | RLCKHJSFHOZMDR-UHFFFAOYSA-N |
| PubChem CID | 26840 |
| ChEMBL | CHEMBL1215869 |
| ChEBI | CHEBI:16285 |
| EC No. | 630-841-4 |
| DTXSID | DTXSID80864526 |
Chemische & physikalische Eigenschaften
| XLogP | 8,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 14 |
| Schwere Atome | 22 |
| Formalladung | 0 |
| Komplexität | 273 |
| Physical Description | Solid |
| Collision Cross Section | 183.17 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)] |
| Schmelzpunkt | -65°C |
| Siedepunkt | 391.36°C (estimate) |
| Dichte | 0.8888 (rough estimate) |
| Brechungsindex | 1.4461 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | 0.15 M Tris-HCl pH 8.5: >1 mg/ml (from Oleic Acid)DMF: >100 mg/ml (from Oleic Acid)DMSO: >100 mg/ml (from Oleic Acid)Ethanol: >100 mg/ml (from Oleic Acid)PBS pH 7.2: <100 μg/ml (from Oleic Acid) |
| pKa (Säurekonstante) | 4.79±0.10(Predicted) |
| Aggregatzustand | Liquid |
| Farbe | Colorless to light yellow |
| Biologische Quelle | synthetic (organic) |
| InChI | 1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22) |
| InChIKey | RLCKHJSFHOZMDR-UHFFFAOYSA-N |
| SMILES | CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.5% (1 of 40) of reports.WarningH315 (97.5%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (97.5%) |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| Wassergefährdungsklasse (WGK) | 3 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Beschreibung
Phytanic acid is a saturated 20-carbon branched-chain fatty acid which can only be derived from dietary sources. In cases of peroxisomal disorders, elevated levels of phytanic acid have been observed, and this is linked to diseases such as infantile phytanic acid storage disease and Refsum’s disease.
Verwenden
Phytanoic Acid was useful for studying lipid metabolism in porcine oocytes.