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16-Hydroxyhexadecansure
16-HYDROXYPALMITIC ACID · JUNIPERIC ACID · 16-hydroxy-hexadecanoicaci · junipericaci · 16-HYDROXYHEXADECANOI · 16-hydroxyhexadecanoate · Lactic Acid Impurity 124 · 16-HYDROXYHEXADECANOIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 506-13-8 |
|---|---|
| Summenformel | C16H32O3 |
| Durchschnittliche Molmasse | 272,42 g/mol |
| Monoisotopische Masse | 272,23514488 g/mol |
| SMILES | O=C(O)CCCCCCCCCCCCCCCO |
| InChIKey | UGAGPNKCDRTDHP-UHFFFAOYSA-N |
| PubChem CID | 10466 |
| ChEMBL | CHEMBL4281719 |
| ChEBI | CHEBI:55328 |
| EC No. | 208-028-7 |
| DTXSID | DTXSID6060133 |
| Lokaler Name | 16-Hydroxyhexadecansure |
Chemische & physikalische Eigenschaften
| XLogP | 4,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 15 |
| Schwere Atome | 19 |
| Formalladung | 0 |
| Komplexität | 192 |
| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroxy fatty acids [FA0105] |
| Schmelzpunkt | 94.00 to 98.00 °C. @ 760.00 mm Hg94-98 °C(lit.) |
| Physical Description | Solid |
| Collision Cross Section | 168.99 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)] |
| Siedepunkt | 414.4±18.0 °C(Predicted) |
| Dichte | 0.956±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | DMF: 20 mg/mlDMSO: 20 mg/mlDMSO:PBS(pH 7.2) (1:2): 0.33 mg/mlEthanol: 2.5 mg/ml |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 4.78±0.10(Predicted) |
| Farbe | White |
| BRN | 1783998 |
| InChI | InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19) |
| InChIKey | UGAGPNKCDRTDHP-UHFFFAOYSA-N |
| SMILES | C(O)(=O)CCCCCCCCCCCCCCCO |
| LogP (Verteilungskoeffizient) | 4.904 (est) |
| CAS Datenbank | 506-13-8(CAS DataBase Reference) |
| EPA chemische Informationen | 16-Hydroxypalmitic acid (506-13-8) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29181998 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
16-hydroxy Hexadecanoic acid is a metabolite of the saturated fatty acid palmitic acid (16:0) that has been hydroxylated on its terminal (ω) carbon. It is produced by ω-hydroxylation of palmitic acid by cytochrome P450 in both plants and animals. In plants, it is commonly a component of cutin.
Verwenden
16-Hydroxyhexadecanoic acid was used in the synthesis of dihydroxypalmitic acids. It was also used to induce the expression of two GRP genes of Arabidopsis thaliana, AtGRP5 and AtGRP23.