3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate

• ChemBase ID: 133524
• Molecular Formular: C55H100O6
• Molecular Mass: 857.3789
• Monoisotopic Mass: 856.75199092
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,52H,4-15,17-18,20-24,29-51H2,1-3H3/b19-16-,27-25-,28-26-
• InChIKey: KGLAHZTWGPHKFF-FBSASISJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate
• IUPAC Traditional name: 3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate
• Synonyms: 1-Palmitoyl-2-oleoyl-3-linoleoyl-rac-glycerol; (9Z,12Z)-9,12-Octadecadienoic Acid 3-[(1-Oxohexadecyl)oxy]-2-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]propyl Ester; 2-Oleo-3-palmito-1-linolein; 1-Linoleo-3-palmito-2-olein; 1-Palmito-2-oleo-3-linolein; 1-Palmitoyl-2-oleoyl-3-linoleoyl-rac-glycerol

Database IDs

• CAS Number: 2680-59-3; 1587-93-5
• MDL Number: MFCD00214386
• PubChem SID: 24898953; 162227801
• PubChem CID: 9544086

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 19.616657
• LogD (pH = 7.4): 19.616657
• Log P: 19.616657
• Molar Refractivity: 263.0441 cm^3
• Polarizability: 103.651505 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 51
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Liquid

Safety Information

• Storage Condition: Refrigerator
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%

DETAILS

Toronto Research Chemicals - P162000

The major component glycerides of palm oil.

REFERENCES

• Malone, M., et al.: Lipids, 39, 273 (2004)
• Muller, A., et al.: J. Sep. Sci., 29, 358 (2004)