Cas no 94139-15-8 (Sucrose hexamyristate)

Sucrose hexamyristate structure
Sucrose hexamyristate structure
Product Name:Sucrose hexamyristate
CAS No:94139-15-8
MF:C96H178O17
MW:1604.43035364151
CID:804596
PubChem ID:44153413
Update Time:2025-04-19

Sucrose hexamyristate Chemical and Physical Properties

Names and Identifiers

    • Sucrose hexamyristate
    • [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-di(tetradecanoyloxy)oxan-2-yl]oxy-3,4-di(tetradecanoyloxy)-5-(tetradecanoyloxymethyl)oxolan-2-yl]methyl tetradecanoate
    • 94139-15-8
    • EINECS 303-031-0
    • DTXSID70240799
    • Inchi： 1S/C96H178O17/c1-7-13-19-25-31-37-43-49-55-61-67-73-84(98)105-80-83-91(108-86(100)75-69-63-57-51-45-39-33-27-21-15-9-3)94(111-89(103)78-72-66-60-54-48-42-36-30-24-18-12-6)96(112-83,81-106-85(99)74-68-62-56-50-44-38-32-26-20-14-8-2)113-95-93(110-88(102)77-71-65-59-53-47-41-35-29-23-17-11-5)92(90(104)82(79-97)107-95)109-87(101)76-70-64-58-52-46-40-34-28-22-16-10-4/h82-83,90-95,97,104H,7-81H2,1-6H3/t82-,83-,90-,91-,92+,93-,94+,95-,96+/m1/s1
    • InChI Key： MYJOAFQNHXQZSX-IZYOOIPKSA-N
    • SMILES： O1[C@H](COC(CCCCCCCCCCCCC)=O)[C@H]([C@@H]([C@]1(COC(CCCCCCCCCCCCC)=O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)OC(CCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O

Computed Properties

  • Exact Mass: 1604.31
  • Monoisotopic Mass: 1603.306
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 17
  • Heavy Atom Count: 113
  • Rotatable Bond Count: 89
  • Complexity: 2210
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 9
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 226A^2
  • XLogP3: 35.9

Experimental Properties

  • Density: 1.02
  • Boiling Point: 1192.2°Cat760mmHg
  • Flash Point: 261.6°C
  • Refractive Index: 1.501

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