Cas no 61337-41-5 (1-Heptanone, 1-[4''-(1-oxopropyl)[1,1':4',1''-terphenyl]-4-yl]-)

1-Heptanone, 1-[4''-(1-oxopropyl)[1,1':4',1''-terphenyl]-4-yl]- structure
61337-41-5 structure
Product Name:1-Heptanone, 1-[4''-(1-oxopropyl)[1,1':4',1''-terphenyl]-4-yl]-
CAS No:61337-41-5
MF:C28H30O2
MW:398.536608219147
CID:483455
PubChem ID:12721124
Update Time:2025-04-19

1-Heptanone, 1-[4''-(1-oxopropyl)[1,1':4',1''-terphenyl]-4-yl]- Chemical and Physical Properties

Names and Identifiers

    • 1-Heptanone, 1-[4''-(1-oxopropyl)[1,1':4',1''-terphenyl]-4-yl]-
    • 1-[4-[4-(4-propanoylphenyl)phenyl]phenyl]heptan-1-one
    • DTXSID90508045
    • 61337-41-5
    • 1-(3~4~-Propanoyl[1~1~,2~1~:2~4~,3~1~-terphenyl]-1~4~-yl)heptan-1-one
    • Inchi： 1S/C28H30O2/c1-3-5-6-7-8-28(30)26-19-15-24(16-20-26)22-11-9-21(10-12-22)23-13-17-25(18-14-23)27(29)4-2/h9-20H,3-8H2,1-2H3
    • InChI Key： JTNXQVJQYMNZMG-UHFFFAOYSA-N
    • SMILES： O=C(C1C=CC(=CC=1)C1C=CC(=CC=1)C1C=CC(C(CC)=O)=CC=1)CCCCCC

Computed Properties

  • Exact Mass: 398.2247
  • Monoisotopic Mass: 398.224580195g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 30
  • Rotatable Bond Count: 10
  • Complexity: 515
  • 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: 7.5
  • Topological Polar Surface Area: 34.1?2

Experimental Properties

  • PSA: 34.14

1-Heptanone, 1-[4''-(1-oxopropyl)[1,1':4',1''-terphenyl]-4-yl]- Related Literature

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