1-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propan-2-yl (9E)-octadec-9-enoate

• ChemBase ID: 134051
• Molecular Formular: C55H102O6
• Molecular Mass: 859.39478
• Monoisotopic Mass: 858.76764098
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H102O6/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/h25-28,52H,4-24,29-51H2,1-3H3/b27-25+,28-26+
• InChIKey: JFISYPWOVQNHLS-NBHCHVEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propan-2-yl (9E)-octadec-9-enoate
• IUPAC Traditional name: 1-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propan-2-yl (9E)-octadec-9-enoate
• Synonyms: 1,2-Di(cis-9-octadecenoyl)-3-hexadecanoyl-rac-glycerol; 1,2-Dioleoyl-3-palmitoyl-rac-glycerol

Database IDs

• CAS Number: 65390-75-2
• MDL Number: MFCD00063575
• PubChem SID: 24893541; 162228328
• PubChem CID: 6005445

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 19.978579
• LogD (pH = 7.4): 19.978579
• Log P: 19.978579
• Molar Refractivity: 261.9275 cm^3
• Polarizability: 103.888466 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 52
• 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% (TLC)

DETAILS

Sigma Aldrich - D1782

包装
Sealed ampule