Cas no 110600-71-0 ((2S,5Z,9Z)-4-Oxa-5,9-heptadecadien-7-yne-1,2-diol)

(2S,5Z,9Z)-4-Oxa-5,9-heptadecadien-7-yne-1,2-diol structure
110600-71-0 structure
Product Name:(2S,5Z,9Z)-4-Oxa-5,9-heptadecadien-7-yne-1,2-diol
CAS No:110600-71-0
MF:C16H26O3
MW:266.375845432281
CID:158553
Update Time:2024-02-28

(2S,5Z,9Z)-4-Oxa-5,9-heptadecadien-7-yne-1,2-diol Chemical and Physical Properties

Names and Identifiers

    • 1,2-Propanediol,3-[(1Z,5Z)-1,5-tridecadien-3-ynyloxy]-, (2S)- (9CI)
    • (2S,5Z,9Z)-4-Oxa-5,9-heptadecadien-7-yne-1,2-diol
    • (-)-Raspailyne B2
    • 1,2-Propanediol,3-(1,5-tridecadien-3-ynyloxy)-, [S-(Z,Z)]-
    • Raspailyne B2
    • CID 101834989
    • 1,2-Propanediol, 3-[(1Z,5Z)-1,5-tridecadien-3-ynyloxy]-, (2S)- (9CI)
    • Inchi: 1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-15-16(18)14-17/h8-9,12-13,16-18H,2-7,14-15H2,1H3/b9-8+,13-12+/t16-/m0/s1
    • InChI Key: GTUVAFBOEGIOIW-CMEKSAQUSA-N
    • SMILES: O(/C=C/C#C/C=C/CCCCCCC)C[C@H](CO)O

Computed Properties

  • Exact Mass: 266.188
  • Monoisotopic Mass: 266.188
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 19
  • Rotatable Bond Count: 10
  • Complexity: 306
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 49.7

Experimental Properties

  • Density: 1.005±0.06 g/cm3(Predicted)
  • Boiling Point: 418.4±45.0 °C(Predicted)
  • pka: 13.38±0.20(Predicted)
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