Cas no 41780-57-8 (Octyl levulinate)

Octyl levulinate structure
Octyl levulinate structure
Product Name:Octyl levulinate
CAS No:41780-57-8
MF:C13H24O3
MW:228.327864646912
CID:2826946
PubChem ID:11458836
Update Time:2025-04-21

Octyl levulinate Chemical and Physical Properties

Names and Identifiers

    • NYHJFEFGDGGWSE-UHFFFAOYSA-N
    • 41780-57-8
    • DTXCID50417366
    • DTXSID60466547
    • SCHEMBL3713746
    • 1-Octyl Levulinate
    • octyl levulinate
    • Octyl levulinate
    • Inchi: 1S/C13H24O3/c1-3-4-5-6-7-8-11-16-13(15)10-9-12(2)14/h3-11H2,1-2H3
    • InChI Key: NYHJFEFGDGGWSE-UHFFFAOYSA-N
    • SMILES: O(C(CCC(C)=O)=O)CCCCCCCC

Computed Properties

  • Exact Mass: 228.17254462Da
  • Monoisotopic Mass: 228.17254462Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 11
  • Complexity: 199
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3
  • Topological Polar Surface Area: 43.4?2
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