1,3-bis(octadeca-9,12,15-trienoyloxy)propan-2-yl octadeca-9,12,15-trienoate

• ChemBase ID: 156616
• Molecular Formular: C57H92O6
• Molecular Mass: 873.33678
• Monoisotopic Mass: 872.68939066
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC)COC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC
• Canonical SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC)COC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC
• InChI: InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,54H,4-6,13-15,22-24,31-53H2,1-3H3
• InChIKey: UBEIMDKGOYBUKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(octadeca-9,12,15-trienoyloxy)propan-2-yl octadeca-9,12,15-trienoate
• IUPAC Traditional name: 1,3-bis(octadeca-9,12,15-trienoyloxy)propan-2-yl octadeca-9,12,15-trienoate
• Synonyms: 1,2,3-Tri-(cis,cis,cis-9,12,15-octadecatrienoyl)glycerol; 1,2,3-Trilinolenoylglycerol; Glycerol trilinolenate; Trilinolenin; Glyceryl trilinolenate

Database IDs

• CAS Number: 14465-68-0
• EC Number: 238-457-5
• MDL Number: MFCD00042898
• Beilstein Number: 1718706
• PubChem SID: 24889610; 162250753
• PubChem CID: 5317749

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 18.334265
• LogD (pH = 7.4): 18.334265
• Log P: 18.334265
• Molar Refractivity: 278.9457 cm^3
• Polarizability: 105.925545 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 47
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 0.94 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.489

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC)
• Grade: purum
• Empirical Formula (Hill Notation): C57H92O6