Benzoic acid, 4-[[[4-[2-(1,1-dimethylethyl)-5,5-dimethyl-1,3-dioxan-2-yl]phen...
C25H33NO5
3030588-01-0 Copyright (C) 2024 ACS
 31 33  0  0  0  0  0  0  0  0999 V2000
    4.1668    6.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341    8.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    7.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8293    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3693    1.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1393    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9893    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7593    2.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7593    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    5.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668    3.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    3.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5193    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3693    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1393    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1393    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6793    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6793    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4493    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <cas.rn>
3030588-01-0

> <cas.index.name>
Benzoic acid, 4-[[[4-[2-(1,1-dimethylethyl)-5,5-dimethyl-1,3-dioxan-2-yl]phenyl]methyl]amino]-3-methoxy-

> <molecular.formula>
C25H33NO5

> <molecular.weight>
427.53

> <boiling.point.predicted>
553.5±50.0 °C    Press: 760 Torr

> <density.predicted>
1.147±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
4.59±0.10    Most Acidic Temp: 25 °C

$$$$
