Cas no 111536-18-6 (2-Cyclohexen-1-one, 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxo-1,3,5,7,9,11,13,15,17,19,21,23-hexacosadodecaenyl]- (9CI))

2-Cyclohexen-1-one, 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxo-1,3,5,7,9,11,13,15,17,19,21,23-hexacosadodecaenyl]- (9CI) structure
111536-18-6 structure
Product Name:2-Cyclohexen-1-one, 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxo-1,3,5,7,9,11,13,15,17,19,21,23-hexacosadodecaenyl]- (9CI)
CAS No:111536-18-6
MF:C40H50O3
MW:578.823212146759
CID:160437
Update Time:2024-03-01

2-Cyclohexen-1-one, 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxo-1,3,5,7,9,11,13,15,17,19,21,23-hexacosadodecaenyl]- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 2-Cyclohexen-1-one,6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxo-1,3,5,7,9,11,13,15,17,19,21,23-hexacosadodecaenyl]-(9CI)
    • 2-Cyclohexen-1-one,6-hydroxy-2,4,4-trimethyl-3-(3,7,12,16,20-pentamethyl-25-oxo-1,3,5,7,9,11,13,15,17,19,21,23-hexacosadodecaenyl)-,(all-E)-
    • Gelliodenone
    • CID 101423190
    • 2-Cyclohexen-1-one, 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxo-1,3,5,7,9,11,13,15,17,19,21,23-hexacosadodecaenyl]- (9CI)
    • Inchi： 1S/C40H50O3/c1-30(20-14-23-33(4)24-15-21-32(3)19-12-13-26-35(6)41)17-10-11-18-31(2)22-16-25-34(5)27-28-37-36(7)39(43)38(42)29-40(37,8)9/h10-28,38,42H,29H2,1-9H3/b11-10+,19-12+,20-14+,22-16+,24-15+,26-13+,28-27+,30-17+,31-18+,32-21+,33-23+,34-25+
    • InChI Key： QQQGKROJPRSZGA-XIJSTYEFSA-N
    • SMILES： OC1C(C(C)=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(/C=C/C=C/C(C)=O)\C)/C)/C)C(C)(C)C1)=O

Computed Properties

  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 43
  • Rotatable Bond Count: 13
  • Complexity: 1400
  • Topological Polar Surface Area: 54.4

Experimental Properties

  • Density: 1.012±0.06 g/cm3(Predicted)
  • Boiling Point: 763.5±60.0 °C(Predicted)
  • pka: 12?+-.0.70(Predicted)

2-Cyclohexen-1-one, 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxo-1,3,5,7,9,11,13,15,17,19,21,23-hexacosadodecaenyl]- (9CI) Related Literature

Related Categories

111536-18-6 (2-Cyclohexen-1-one, 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxo-1,3,5,7,9,11,13,15,17,19,21,23-hexacosadodecaenyl]- (9CI)) Related Products

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