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

• ChemBase ID: 131628
• Molecular Formular: C57H106O6
• Molecular Mass: 887.44794
• Monoisotopic Mass: 886.79894111
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C57H106O6/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/h25,27-28,30,54H,4-24,26,29,31-53H2,1-3H3/b28-25+,30-27+
• InChIKey: RYNHWWNZNIGDAQ-WGSDILPMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 113829-10-0
• MDL Number: MFCD00057788
• PubChem SID: 162225905; 24893599
• PubChem CID: 6182417

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 20.867716
• LogD (pH = 7.4): 20.867716
• Log P: 20.867716
• Molar Refractivity: 271.1295 cm^3
• Polarizability: 107.57893 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 54
• 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

Sigma Aldrich - D2032

包装
Sealed ampule