Cas no 79199-51-2 (4-[4-(3,4-dihydroxyphenyl)hexan-3-yl]benzene-1,2-diol)

4-[4-(3,4-dihydroxyphenyl)hexan-3-yl]benzene-1,2-diol structure
79199-51-2 structure
Product Name:4-[4-(3,4-dihydroxyphenyl)hexan-3-yl]benzene-1,2-diol
CAS No:79199-51-2
MF:C18H22O4
MW:302.364885807037
CID:984587
PubChem ID:97762
Update Time:2025-04-20

4-[4-(3,4-dihydroxyphenyl)hexan-3-yl]benzene-1,2-diol Chemical and Physical Properties

Names and Identifiers

    • 4-[4-(3,4-dihydroxyphenyl)hexan-3-yl]benzene-1,2-diol
    • 4,4'-(1,2-Diethylethylene)dipyrocatechol
    • 3,3'-Dihydroxyhexestrol
    • 4,4'-hexane-3,4-diyldibenzene-1,2-diol
    • AG-H-17813
    • BRN 3417559
    • meso-3,4-Bis-(3,4-dihydroxy-phenyl)-hexan
    • meso-3,4-bis-(3,4-dihydroxy-phenyl)-hexane
    • Pyrocatechol, 4,4'-(1,2-diethylethylene)di-
    • Pyrocatechol, 4,4'-(meso-1,2-diethylethylene)di-
    • NSC-35753
    • Q27115986
    • HMS3085C09
    • REL-4,4'-((1R,2S)-1,2-DIETHYL-1,2-ETHANEDIYL)BIS(1,2-BENZENEDIOL)
    • cid_97762
    • NSC 35753
    • 414R2XFD5W
    • CHEBI:34319
    • CHEMBL14702
    • 4-[4-[3,4-bis(oxidanyl)phenyl]hexan-3-yl]benzene-1,2-diol
    • 4-[2-(3,4-dihydroxyphenyl)-1-ethyl-butyl]pyrocatechol
    • 3',3''-DIHYDROXYHEXESTROL
    • UNII-414R2XFD5W
    • BDBM81212
    • 79199-51-2
    • SMR001526695
    • 4-[2-(3,4-dihydroxyphenyl)-1-ethyl-butyl]benzene-1,2-diol
    • MLS002607934
    • 1,2-BENZENEDIOL, 4,4'-((1R,2S)-1,2-DIETHYL-1,2-ETHANEDIYL)BIS-, REL-
    • DTXSID6022503
    • 1,2-BENZENEDIOL, 4,4'-(1,2-DIETHYL-1,2-ETHANEDIYL)BIS-, (R*,S*)-
    • Inchi： 1S/C18H22O4/c1-3-13(11-5-7-15(19)17(21)9-11)14(4-2)12-6-8-16(20)18(22)10-12/h5-10,13-14,19-22H,3-4H2,1-2H3
    • InChI Key： SQJDIVYCVVFMOZ-UHFFFAOYSA-N
    • SMILES： OC1=C(C=CC(=C1)C(CC)C(C1C=CC(=C(C=1)O)O)CC)O

Computed Properties

  • Exact Mass: 302.15186
  • Monoisotopic Mass: 302.152
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 22
  • Rotatable Bond Count: 5
  • Complexity: 303
  • 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
  • Topological Polar Surface Area: 80.9A^2
  • XLogP3: 4.5

Experimental Properties

  • Density: 1.238
  • Boiling Point: 490.369°C at 760 mmHg
  • Flash Point: 228.797°C
  • Refractive Index: 1.625
  • PSA: 80.92
  • LogP: 4.19640

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