Cas no 22387-68-4 (Propanoic acid, 2-[(8R,8aS)-3,4,6,7,8,8a-hexahydro-8,8a-dimethyl-2(1H)-naphthalenylidene]-, (2E)-)

Propanoic acid, 2-[(8R,8aS)-3,4,6,7,8,8a-hexahydro-8,8a-dimethyl-2(1H)-naphthalenylidene]-, (2E)- structure
22387-68-4 structure
Product Name:Propanoic acid, 2-[(8R,8aS)-3,4,6,7,8,8a-hexahydro-8,8a-dimethyl-2(1H)-naphthalenylidene]-, (2E)-
CAS No:22387-68-4
MF:C15H22O2
MW:234.333984851837
CID:287628
Update Time:2024-03-01

Propanoic acid, 2-[(8R,8aS)-3,4,6,7,8,8a-hexahydro-8,8a-dimethyl-2(1H)-naphthalenylidene]-, (2E)- Chemical and Physical Properties

Names and Identifiers

    • Propanoic acid,2-[(8R,8aS)-3,4,6,7,8,8a-hexahydro-8,8a-dimethyl-2(1H)-naphthalenylidene]-,(2E)-
    • 4bH,5a-Eremophila-1(10),7(11)-dien-12-oic acid (8CI)
    • Isovalencenic acid
    • Propanoic acid,2-(3,4,6,7,8,8a-hexahydro-8,8a-dimethyl-2(1H)-naphthalenylidene)-, [8R-(2E,8a,8aa)]-
    • CID 101289713
    • Propanoic acid, 2-[(8R,8aS)-3,4,6,7,8,8a-hexahydro-8,8a-dimethyl-2(1H)-naphthalenylidene]-, (2E)-
    • Inchi： 1S/C15H22O2/c1-10-5-4-6-13-8-7-12(9-15(10,13)3)11(2)14(16)17/h6,10H,4-5,7-9H2,1-3H3,(H,16,17)/b12-11+/t10-,15+/m1/s1
    • InChI Key： VNECIGJTOXTUTM-LCQUZILDSA-N
    • SMILES： OC(/C(/C)=C1\CCC2=CCC[C@@H](C)[C@]2(C)C\1)=O

Computed Properties

  • Exact Mass: 234.162
  • Monoisotopic Mass: 234.162
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 1
  • Complexity: 403
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 37.3
  • XLogP3: 3.799

Experimental Properties

  • Density: 1.06±0.1 g/cm3(Predicted)
  • Melting Point: 135-137 °C
  • Boiling Point: 386.1±11.0 °C(Predicted)
  • pka: 4.11±0.41(Predicted)

Propanoic acid, 2-[(8R,8aS)-3,4,6,7,8,8a-hexahydro-8,8a-dimethyl-2(1H)-naphthalenylidene]-, (2E)- Related Literature

Related Categories

22387-68-4 (Propanoic acid, 2-[(8R,8aS)-3,4,6,7,8,8a-hexahydro-8,8a-dimethyl-2(1H)-naphthalenylidene]-, (2E)-) Related Products

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