Cas no 72251-68-4 (4-tert-butyldihomooxacalix[4]arene)

4-tert-butyldihomooxacalix[4]arene structure
72251-68-4 structure
Product Name:4-tert-butyldihomooxacalix[4]arene
CAS No:72251-68-4
MF:C45H58O5
MW:678.939033985138
CID:977020
PubChem ID:2725118
Update Time:2025-04-19

4-tert-butyldihomooxacalix[4]arene Chemical and Physical Properties

Names and Identifiers

    • 4-tert-butyldihomooxacalix[4]arene
    • 5,11,17,25-Tetrakis(2-methyl-2-propanyl)-21-oxapentacyclo[21.3.1.1<sup>3,7</sup>.1<sup>9,13</sup>.1<sup>15,19</sup>]triaconta-1(27),3(30),4,6,9(29),10,12,15(28),16,18,23,25-dodecaene-27,28,29,30-tetro
    • NULL
    • 2,23,28,38-tetrakis(1,1-dimethylethyl)-6,7,9,10,12,13,15,16,18,19-decahydro-31H-4,21-(methano[1,3]benzenomethano)-26,30-metheno-25H-dibenzo[q,z][1,4,7,10,13,16]hexaoxacycloheptacosin-32,35-diol
    • 4-TERT-BUTYLCALIX(4)-CROWN-6
    • 5,11,17,23-tetrakis(1,1-dimethylethyl)-25,27-dihydroxycalix[4]arene-crown-6
    • 7,13,19,25-tetra-tert-butyl-2,3-dihomo-3-oxa
    • p-tert-butylcalix[4]crown-6
    • p-tertbutyldihomooxacalix[4]arene
    • p-tert-butyldihomooxocalix[4]arene
    • SCHEMBL22911514
    • 5,11,17,25-Tetratert-butyl-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaene-27,28,29,30-tetrol
    • 72251-68-4
    • 4-TERT-BUTYLDIHOMOOXACALIX[4!ARENE
    • 4-tert-Butyldihomooxacalix[4]arene,99%
    • 21-Oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9,11,13(29),15,17,19(28),23,25-dodecaene-27,28,29,30-tetrol, 5,11,17,25-tetrakis(1,1-dimethylethyl)-
    • Inchi： 1S/C45H58O5/c1-42(2,3)34-16-26-13-27-17-35(43(4,5)6)19-29(39(27)47)15-31-21-37(45(10,11)12)23-33(41(31)49)25-50-24-32-22-36(44(7,8)9)20-30(40(32)48)14-28(18-34)38(26)46/h16-23,46-49H,13-15,24-25H2,1-12H3
    • InChI Key： PVAYPHWSUUANLG-UHFFFAOYSA-N
    • SMILES： O1CC2C=C(C=C(C=2O)CC2C(=C(C=C(C=2)C(C)(C)C)CC2C(=C(C=C(C=2)C(C)(C)C)CC2C(=C(C1)C=C(C=2)C(C)(C)C)O)O)O)C(C)(C)C

Computed Properties

  • Exact Mass: 678.42800
  • Monoisotopic Mass: 678.42842495g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 50
  • Rotatable Bond Count: 4
  • Complexity: 1010
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 12.2
  • Topological Polar Surface Area: 90.2?2

Experimental Properties

  • Density: 0.9623 (rough estimate)
  • Melting Point: 350 °C
  • Boiling Point: 652.38°C (rough estimate)
  • Refractive Index: 1.5730 (estimate)
  • PSA: 90.15000
  • LogP: 10.50160
  • pka: 9.45±0.20(Predicted)

4-tert-butyldihomooxacalix[4]arene Customs Data

  • HS CODE：29095000

4-tert-butyldihomooxacalix[4]arene Production Method

4-tert-butyldihomooxacalix[4]arene Related Literature

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