3-Benzoylpropionic acid
C10H10O3
2051-95-8 Copyright (C) 2023 ACS
 13 13  0  0  0  0  0  0  0  0999 V2000
    4.0011    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    3.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8500    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  8  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  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
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <cas.rn>
2051-95-8

> <cas.index.name>
Benzenebutanoic acid, γ-oxo-

> <molecular.formula>
C10H10O3

> <molecular.weight>
178.18

> <melting.point.experimental>
117-119 °C

> <boiling.point.predicted>
359.7±25.0 °C    Press: 760 Torr

> <density.predicted>
1.199±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
4.53±0.17    Most Acidic Temp: 25 °C

$$$$
