110726-28-8

ALPHA,ALPHA,ALPHA'-TRIS(4-HYDROXYPHENYL)-1-ETHYL-4-ISOPROPYLBENZENE(110726-28-8) IR2

Product NameALPHA,ALPHA,ALPHA'-TRIS(4-HYDROXYPHENYL)-1-ETHYL-4-ISOPROPYLBENZENE

Molecular FormulaC29H28O3

Molecular Weight424.53

InChIInChI=1S/C29H28O3/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24/h4-19,30-32H,1-3H3

InChIKey WXYSZTISEJBRHW-UHFFFAOYSA-N

SmilesC(C1=CC=C(O)C=C1)(C1=CC=C(O)C=C1)(C1=CC=C(C(C2=CC=C(O)C=C2)(C)C)C=C1)C

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ALPHA,ALPHA,ALPHA'-TRIS(4-HYDROXYPHENYL)-1-ETHYL-4-ISOPROPYLBENZENE(110726-28-8) IR2
Mass

MS-IW-4929          
4,4'-(1-(p-(4-hydroxy-alpha,alpha-dimethylbenzyl)phenyl)ethylidene)diphenol
C29H28O3            (Mass of molecular ion:    424)

   Source Temperature: 180 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      18.0       2.3
      65.0       1.0
      91.0       2.4
     107.0       2.9
     119.0       5.2
     120.0       1.0
     121.0       1.1
     135.0       7.4
     150.0       1.2
     165.0       1.6
     181.0       1.3
     195.0       1.1
     197.0      14.9
     197.5       3.9
     198.0       1.2
     213.0       4.3
     274.0       1.2
     301.0       1.8
     315.0       1.4
     316.0       1.1
     331.0       1.9
     393.0       5.8
     394.0       7.3
     395.0       2.5
     409.0     100.0
     410.0      30.8
     411.0       5.5
     424.0      17.0
     425.0       5.4
     426.0       1.0

400 MHz in DMSO-d6

ALPHA,ALPHA,ALPHA'-TRIS(4-HYDROXYPHENYL)-1-ETHYL-4-ISOPROPYLBENZENE(110726-28-8) IR2

¹H NMR	399.65 MHz
C₂₉ H₂₈ O₃	0.041 g : 0.5 ml DMSO-d₆
4,4'-(1-(p-(4-hydroxy-alpha,alpha-dimethylbenzyl)phenyl)ethylidene)diphenol

    Assign.     Shift(ppm)

      A             9.24
      B             9.18
      C             7.081
      D             7.022
      E             6.910
      F             6.816
      G             6.666
      J             6.653
      K             1.976
      L             1.564
     
     ASSIGNED BY H-H COSY.

     Hz     ppm     Int.

   3694.00   9.244    461
   3668.37   9.179    152
   2834.93   7.094    245
   2826.39   7.073    324
   2814.18   7.042     40
   2811.13   7.034    298
   2809.14   7.030    113
   2804.41   7.018    118
   2802.43   7.013    349
   2799.38   7.005     47
   2765.50   6.920    303
   2756.96   6.899    263
   2729.19   6.829    515
   2722.47   6.813    234
   2720.49   6.808    692
   2717.74   6.801     98
   2672.27   6.687     51
   2669.37   6.680    369
   2667.39   6.675    153
   2666.02   6.671    139
   2662.81   6.663    799
   2660.83   6.658    546
   2656.10   6.647    222
   2654.11   6.642    572
    789.79   1.977    406
    625.31   1.565   1000

in DMSO-d6