Cas no 29116-98-1 (Anhydrosorbitol dioleate)

Anhydrosorbitol dioleate structure
Anhydrosorbitol dioleate structure
Product Name:Anhydrosorbitol dioleate
CAS No:29116-98-1
MF:C42H76O7
MW:693.048654556274
CID:272459
PubChem ID:22833309
Update Time:2025-04-19

Anhydrosorbitol dioleate Chemical and Physical Properties

Names and Identifiers

    • Anhydrosorbitol dioleate
    • [(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate
    • SORBITAN DI-9-OCTADECENOATE (Z,Z)-
    • [3,4-dihydroxy-5-(octadec-9-enoyloxymethyl)tetrahydrofuran-2-yl]methyl octadec-9-enoate
    • Sorbide dioleate
    • Sorbitan dioleate
    • Sorbitan, di-(9Z)-9-octadecenoate
    • Sorbitan, di-9-octadecenoate
    • UNII-6T6N9I9VD0
    • DTXSID701021884
    • Sorbitan, di-9-octadecenoate, (Z,Z)-
    • SORBITAN DIOLEATE [INCI]
    • NS00046162
    • Q27265480
    • EINECS 249-448-0
    • 6T6N9I9VD0
    • SCHEMBL23733952
    • 29116-98-1
    • Inchi： 1S/C42H76O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)47-36-38(42-41(46)37(43)35-48-42)49-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38,41-43,46H,3-16,21-36H2,1-2H3/b19-17-,20-18-/t37-,38+,41+,42+/m0/s1
    • InChI Key： TTZKGYULRVDFJJ-GIVMLJSASA-N
    • SMILES： O1C[C@@H]([C@H]([C@H]1[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O)O)O

Computed Properties

  • Exact Mass: 692.55910476g/mol
  • Monoisotopic Mass: 692.55910476g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 49
  • Rotatable Bond Count: 36
  • Complexity: 826
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 13.5
  • Topological Polar Surface Area: 102?2

Experimental Properties

  • Density: 0.984
  • Boiling Point: 738.3°C at 760 mmHg
  • Flash Point: 204.9°C
  • Refractive Index: 1.488

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