1,3-bis(octadec-6-enoyloxy)propan-2-yl octadec-6-enoate

• ChemBase ID: 112600
• Molecular Formular: C57H104O6
• Molecular Mass: 885.43206
• Monoisotopic Mass: 884.78329105
• SMILES: CCCCCCCCCCC/C=C/CCCCC(=O)OCC(COC(=O)CCCC/C=C/CCCCCCCCCCC)OC(=O)CCCC/C=C/CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCC/C=C/CCCCC(=O)OC(COC(=O)CCCC/C=C/CCCCCCCCCCC)COC(=O)CCCC/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C57H104O6/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/h34-39,54H,4-33,40-53H2,1-3H3
• InChIKey: SEMJUQWPYRYUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(octadec-6-enoyloxy)propan-2-yl octadec-6-enoate; 1,3-bis[(6E)-octadec-6-enoyloxy]propan-2-yl (6E)-octadec-6-enoate
• IUPAC Traditional name: 1,3-bis(octadec-6-enoyloxy)propan-2-yl octadec-6-enoate; 1,3-bis[(6E)-octadec-6-enoyloxy]propan-2-yl (6E)-octadec-6-enoate
• Synonyms: GLYCERYL TRIELAIDATE; Glyceryl trielaidate; Tripetroselaidin

Database IDs

• CAS Number: 35017-28-8
• MDL Number: MFCD00056194
• PubChem SID: 162097606; 24900315
• PubChem CID: 5810914

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 20.505795
• LogD (pH = 7.4): 20.505795
• Log P: 20.505795
• Molar Refractivity: 272.2461 cm^3
• Polarizability: 107.34218 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 53
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• 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: ≥99%

DETAILS

MP Biomedicals - 05224823

MP Biomedicals Rare Chemical collection