4-[(1E)-3-[3,5-Bis(1,1-dimethylethyl)phenyl]-3-oxo-1-propen-1-yl]benzoic acid
C24H28O3
110368-33-7 Copyright (C) 2024 ACS
 27 28  0  0  0  0  0  0  0  0999 V2000
    6.6687    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    7.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    7.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    4.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0046    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6698    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6698    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 16  1  0  0  0  0
  2  4  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
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 13 27  1  0  0  0  0
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 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 26 27  1  0  0  0  0
M  END
> <cas.rn>
110368-33-7

> <cas.index.name>
Benzoic acid, 4-[(1E)-3-[3,5-bis(1,1-dimethylethyl)phenyl]-3-oxo-1-propen-1-yl]-

> <molecular.formula>
C24H28O3

> <molecular.weight>
364.48

> <melting.point.experimental>
202-203.5 °C

> <boiling.point.predicted>
509.480±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.086±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
4.094±0.10    Most Acidic Temp: 25 °C

$$$$
