Cas no 111396-81-7 (Propanoic acid,2-methyl-2-(3-pentadecylphenoxy)-)

Propanoic acid,2-methyl-2-(3-pentadecylphenoxy)- structure
111396-81-7 structure
Product Name:Propanoic acid,2-methyl-2-(3-pentadecylphenoxy)-
CAS No:111396-81-7
MF:C25H42O3
MW:390.599188327789
CID:139759
PubChem ID:3066832
Update Time:2025-04-19

Propanoic acid,2-methyl-2-(3-pentadecylphenoxy)- Chemical and Physical Properties

Names and Identifiers

    • Propanoic acid,2-methyl-2-(3-pentadecylphenoxy)-
    • 2-methyl-2-(3-pentadecylphenoxy)propanoic acid
    • Propanoic acid, 2-methyl-2-(3-pentadecylphenoxy)-
    • LDT409
    • LDT-409
    • BDBM50603423
    • DTXSID00149640
    • 111396-81-7
    • BRN 4511318
    • alpha-(3-Pentadecylphenoxy)isobutyric acid
    • SCHEMBL10625909
    • CHEMBL5187974
    • GLXC-25287
    • Inchi: 1S/C25H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(21-22)28-25(2,3)24(26)27/h17,19-21H,4-16,18H2,1-3H3,(H,26,27)
    • InChI Key: SQSAOEAQCNWNBE-UHFFFAOYSA-N
    • SMILES: O(C(C(=O)O)(C)C)C1=CC=CC(=C1)CCCCCCCCCCCCCCC

Computed Properties

  • Exact Mass: 390.31356
  • Monoisotopic Mass: 390.31339520g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 28
  • Rotatable Bond Count: 17
  • Complexity: 391
  • 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: 9.9
  • Topological Polar Surface Area: 46.5?2

Experimental Properties

  • PSA: 46.53
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