Cas no 154869-41-7 (1,9-Dioxacyclohexadecane-2,5,10,13-tetrone,8,16-bis(2-oxopropyl)-, [8S-(8R*,16R*)]- (9CI))

1,9-Dioxacyclohexadecane-2,5,10,13-tetrone,8,16-bis(2-oxopropyl)-, [8S-(8R*,16R*)]- (9CI) structure
154869-41-7 structure
Product Name:1,9-Dioxacyclohexadecane-2,5,10,13-tetrone,8,16-bis(2-oxopropyl)-, [8S-(8R*,16R*)]- (9CI)
CAS No:154869-41-7
MF:C20H28O8
MW:396.431527137756
CID:185458
PubChem ID:154675
Update Time:2025-04-19

1,9-Dioxacyclohexadecane-2,5,10,13-tetrone,8,16-bis(2-oxopropyl)-, [8S-(8R*,16R*)]- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 1,9-Dioxacyclohexadecane-2,5,10,13-tetrone,8,16-bis(2-oxopropyl)-, [8S-(8R*,16R*)]- (9CI)
    • CCRIS 6972
    • (8S-(8R*,16R*))-8,16-Bis(2-oxopropyl)-1,9-dioxacyclohexadecane-2,5,10,13-tetrone
    • 8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadecane-2,5,10,13-tetrone
    • 1,9-Dioxacyclohexadecane-2,5,10,13-tetrone, 8,16-bis(2-oxopropyl)-, (8S-(8R*,16R*))-
    • DTXSID00935085
    • 154869-41-7
    • Inchi： 1S/C20H28O8/c1-13(21)11-17-7-3-15(23)6-10-20(26)28-18(12-14(2)22)8-4-16(24)5-9-19(25)27-17/h17-18H,3-12H2,1-2H3/t17-,18-/m0/s1
    • InChI Key： BANPLRUNKASJCB-ROUUACIJSA-N
    • SMILES： O1C(CCC(CC[C@@H](CC(C)=O)OC(CCC(CC[C@H]1CC(C)=O)=O)=O)=O)=O

Computed Properties

  • Exact Mass: 396.17844
  • Monoisotopic Mass: 396.178
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 28
  • Rotatable Bond Count: 4
  • Complexity: 568
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -0.8
  • Topological Polar Surface Area: 121?2

Experimental Properties

  • Density: 1.118
  • Boiling Point: 669.2°C at 760 mmHg
  • Flash Point: 289.7°C
  • Refractive Index: 1.455
  • PSA: 120.88

1,9-Dioxacyclohexadecane-2,5,10,13-tetrone,8,16-bis(2-oxopropyl)-, [8S-(8R*,16R*)]- (9CI) Related Literature

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