9-cis-Retinoic acid
C20H28O2
5300-03-8 Copyright (C) 2024 ACS
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.7570    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3770    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6870    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2270    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9970    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5370    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2270    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    2.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <cas.rn>
5300-03-8

> <cas.index.name>
Retinoic acid, 9-cis-

> <molecular.formula>
C20H28O2

> <molecular.weight>
300.44

> <melting.point.experimental>
190-191 °C

> <boiling.point.predicted>
462.801±14.00 °C    Press: 760.00 Torr

> <density.predicted>
1.011±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
4.728±0.33    Most Acidic Temp: 25 °C

$$$$
