Cas no 22676-00-2 (1,3-Propanediol,1-(3,4-dimethoxyphenyl)-2-(4-methoxyphenoxy)-)

1,3-Propanediol,1-(3,4-dimethoxyphenyl)-2-(4-methoxyphenoxy)- structure
22676-00-2 structure
Product Name:1,3-Propanediol,1-(3,4-dimethoxyphenyl)-2-(4-methoxyphenoxy)-
CAS No:22676-00-2
MF:C18H22O6
MW:334.363686084747
CID:280146
Update Time:2024-01-27

1,3-Propanediol,1-(3,4-dimethoxyphenyl)-2-(4-methoxyphenoxy)- Chemical and Physical Properties

Names and Identifiers

    • 1,3-Propanediol,1-(3,4-dimethoxyphenyl)-2-(4-methoxyphenoxy)-
    • 1,3-Propanediol, 1-(3,4-dimethoxyphenyl)-2-(4-methoxyphenoxy)-
    • Inchi: 1S/C18H22O6/c1-21-13-5-7-14(8-6-13)24-17(11-19)18(20)12-4-9-15(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3
    • InChI Key: VBMZTOFKHVYTIS-UHFFFAOYSA-N
    • SMILES: C(C1=CC=C(OC)C(OC)=C1)(O)C(OC1=CC=C(OC)C=C1)CO

Computed Properties

  • Exact Mass: 334.14166
  • Monoisotopic Mass: 334.142
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 24
  • Rotatable Bond Count: 8
  • Complexity: 344
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 77.4A^2

Experimental Properties

  • Density: 1.214
  • Boiling Point: 530.7°Cat760mmHg
  • Flash Point: 274.8°C
  • Refractive Index: 1.565
  • PSA: 77.38
  • pka: 13.03±0.20(Predicted)
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