Cas no 87891-59-6 (Docosanoic acid,2-ethylhexyl ester)

Docosanoic acid,2-ethylhexyl ester structure
87891-59-6 structure
Product Name:Docosanoic acid,2-ethylhexyl ester
CAS No:87891-59-6
MF:C30H60O2
MW:452.796210289001
CID:730293
PubChem ID:3021166
Update Time:2025-04-19

Docosanoic acid,2-ethylhexyl ester Chemical and Physical Properties

Names and Identifiers

    • Docosanoic acid,2-ethylhexyl ester
    • 2-ethylhexyl docosanoate
    • Inchi： 1S/C30H60O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30(31)32-28-29(6-3)26-8-5-2/h29H,4-28H2,1-3H3
    • InChI Key： QOQFINCLYXSMAH-UHFFFAOYSA-N
    • SMILES： O(C(CCCCCCCCCCCCCCCCCCCCC)=O)CC(CC)CCCC

Computed Properties

  • Exact Mass: 452.45933115g/mol
  • Monoisotopic Mass: 452.45933115g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 32
  • Rotatable Bond Count: 27
  • Complexity: 366
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 13.8
  • Topological Polar Surface Area: 26.3?2

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