Cas no 6917-54-0 (5-methoxy-2-methyl-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl)cyclohexa-2,5-diene-1,4-dione)

5-methoxy-2-methyl-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl)cyclohexa-2,5-diene-1,4-dione structure
6917-54-0 structure
Product Name:5-methoxy-2-methyl-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl)cyclohexa-2,5-diene-1,4-dione
CAS No:6917-54-0
MF:C48H72O3
MW:697.083495140076
CID:1733443
PubChem ID:959
Update Time:2025-04-21

5-methoxy-2-methyl-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl)cyclohexa-2,5-diene-1,4-dione Chemical and Physical Properties

Names and Identifiers

    • 5-methoxy-2-methyl-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl)cyclohexa-2,5-diene-1,4-dione
    • 5-methoxy-2-methyl-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)cyclohexa-2,5-diene-1,4-dione
    • DTXSID90274293
    • 6917-54-0
    • Inchi: 1S/C48H72O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3
    • InChI Key: FLYBTLROCQBHMR-UHFFFAOYSA-N
    • SMILES: O(C)C1=CC(C(C)=C(C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CC/C=C(\C)/C)=O

Computed Properties

  • Exact Mass: 696.548
  • Monoisotopic Mass: 696.548
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 51
  • Rotatable Bond Count: 24
  • Complexity: 1450
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 7
  • Topological Polar Surface Area: 43.4A^2
  • XLogP3: 15.5

Experimental Properties

  • Density: 0.96
  • Boiling Point: 751°C at 760 mmHg
  • Flash Point: 292.4°C
  • Refractive Index: 1.524
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