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

• ChemBase ID: 175858
• Molecular Formular: C39H70O5
• Molecular Mass: 618.9701
• Monoisotopic Mass: 618.52232534
• SMILES: C(CCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
• InChI: InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37,40H,3-10,12,14-16,21-36H2,1-2H3/b13-11-,19-17-,20-18-
• InChIKey: GREDRAMJRDQWEJ-LTEAFHAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate
• IUPAC Traditional name: 2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate
• Synonyms: (9Z,12Z)-9,12-Octadecadienoic Acid 2-Hydroxy-3-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]propyl ester; 1-Linoleic-3-olein; rac 1-Oleoyl-3-linoleoylglycerol

Database IDs

• CAS Number: 104346-53-4
• PubChem SID: 164231768
• PubChem CID: 71751316

CALCULATED PROPERTIES

• Acid pKa: 13.631222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 12.695603
• LogD (pH = 7.4): 12.695603
• Log P: 12.695603
• Molar Refractivity: 189.4527 cm^3
• Polarizability: 74.009865 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Ethyl Acetate; Hexane
• Apperance: Clear Colourless to Pale Yellow Oil

Safety Information

• Storage Condition: Hygroscopic, -86°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - O531400

Soybean oil enzyme esterification glyceride conjugated linoleate.

REFERENCES

• Torres, C., et al.: Enzyme Microb. Technol., 32, 49 (2003)
• Villeneuve, P., et al.: Food Chem., 100, 1443 (2003)