2,3-bis(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate

• ChemBase ID: 175846
• Molecular Formular: C53H100O6
• Molecular Mass: 833.3575
• Monoisotopic Mass: 832.75199092
• SMILES: C(CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-
• InChIKey: YHMDGPZOSGBQRH-QPLCGJKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate
• IUPAC Traditional name: 2,3-bis(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate
• Synonyms: (9Z)-9-Octadecenoic Acid 2,3-Bis[(1-oxohexadecyl)oxy]propyl Ester; (+/-)-Glycerol 1,2-Dipalmitate 3-Oleate; 1,2-Dipalmito-3-olein; 1-Oleo-2,3-dipalmitin; 1-Oleodipalmitin; DL-3-Oleo-1,2-dipalmitin; Glycerin-1-oleate-2,3-dipalmitate; Glyceryl 1-Oleate-2,3-dipalmitate; rac 1-Oleoyl-2,3-dipalmitoyl Glycerol

Database IDs

• CAS Number: 1867-91-0
• PubChem SID: 164231756
• PubChem CID: 5283475

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 19.451363
• LogD (pH = 7.4): 19.451363
• Log P: 19.451363
• Molar Refractivity: 251.6089 cm^3
• Polarizability: 100.435616 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 51
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Ethyl Acetate
• Apperance: White Waxy Solid
• Melting Point: 33-35°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - O527225

Acylglycerols and fatty acids in olive oil from pulp, seed, and whole fruit.

REFERENCES

• Ninni, V., et al.: J. Sci. Food Agric., 79, 2113 (1999)
• Salas, J., et al.: Prog. Lipid Res., 39, 151 (1999)
• Mannina, L., et al.: J. Agric. Food Chem., 49, 2687 (1999)