Cas no 58243-91-7 ( )

  structure
  structure
Product Name: 
CAS No:58243-91-7
MF:C18H36O3
MW:300.47664642334
CID:948232
PubChem ID:302584
Update Time:2025-04-19

  Chemical and Physical Properties

Names and Identifiers

    • 2-heptyl-2-(hydroxymethyl)decanoic acid
    • SCHEMBL6755330
    • NSC189686
    • 58243-91-7
    • NSC-189686
    • DTXSID50307132
    •  
    • Inchi： 1S/C18H36O3/c1-3-5-7-9-11-13-15-18(16-19,17(20)21)14-12-10-8-6-4-2/h19H,3-16H2,1-2H3,(H,20,21)
    • InChI Key： CGWXOPHSWXSPLL-UHFFFAOYSA-N
    • SMILES： OCC(C(=O)O)(CCCCCCC)CCCCCCCC

Computed Properties

  • Exact Mass: 300.26658
  • Monoisotopic Mass: 300.266
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 21
  • Rotatable Bond Count: 15
  • Complexity: 253
  • 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: 6.6
  • Topological Polar Surface Area: 57.5?2

Experimental Properties

  • Density: 0.945
  • Boiling Point: 427.6°C at 760 mmHg
  • Flash Point: 226.6°C
  • Refractive Index: 1.468
  • PSA: 57.53
  • LogP: 5.16080

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