Cas no 13349-15-0 (3-[(3aS,4S,7aS)-7a-methyl-5-oxooctahydro-1H-inden-4-yl]propanoic acid)

3-[(3aS,4S,7aS)-7a-methyl-5-oxooctahydro-1H-inden-4-yl]propanoic acid structure
13349-15-0 structure
Product Name:3-[(3aS,4S,7aS)-7a-methyl-5-oxooctahydro-1H-inden-4-yl]propanoic acid
CAS No:13349-15-0
MF:C13H20O3
MW:224.296104431152
CID:1233141
PubChem ID:192880
Update Time:2025-04-20

3-[(3aS,4S,7aS)-7a-methyl-5-oxooctahydro-1H-inden-4-yl]propanoic acid Chemical and Physical Properties

Names and Identifiers

    • 3-[(3aS,4S,7aS)-7a-methyl-5-oxooctahydro-1H-inden-4-yl]propanoic acid
    • (3aalpha,4alpha,7abeta)-Octahydro-7a-methyl-5-oxo-lH-indene-4-propanoic acid
    • DTXSID50928144
    • 3-(7a-Methyl-5-oxooctahydro-1H-inden-4-yl)propanoic acid
    • 13349-15-0
    • Inchi： 1S/C13H20O3/c1-13-7-2-3-10(13)9(4-5-12(15)16)11(14)6-8-13/h9-10H,2-8H2,1H3,(H,15,16)/t9-,10-,13-/m0/s1
    • InChI Key： QSTIBJYLKKHROX-KWBADKCTSA-N
    • SMILES： O=C1CC[C@]2(C)CCC[C@H]2[C@@H]1CCC(=O)O

Computed Properties

  • Exact Mass: 224.141
  • Monoisotopic Mass: 224.141
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 3
  • Complexity: 310
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.2
  • Topological Polar Surface Area: 54.4?2

Experimental Properties

  • Density: 1.117
  • Boiling Point: 378.5°C at 760 mmHg
  • Flash Point: 196.9°C
  • Refractive Index: 1.508

3-[(3aS,4S,7aS)-7a-methyl-5-oxooctahydro-1H-inden-4-yl]propanoic acid Related Literature

13349-15-0 (3-[(3aS,4S,7aS)-7a-methyl-5-oxooctahydro-1H-inden-4-yl]propanoic acid) Related Products

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