rel-(2R,3S)-Tetrahydro-4-methylene-5-oxo-2-propyl-3-furancarboxylic acid
C9H12O4
778649-18-6 Copyright (C) 2024 ACS
 13 13  0  0  0  0  0  0  0  0999 V2000
    5.3026    4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6363    3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9700    4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    5.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862    6.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771    5.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690    3.2587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5620    3.8850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8079    1.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    2.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  9  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
 10  4  1  1  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <cas.rn>
778649-18-6

> <cas.index.name>
3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-propyl-, (2R,3S)-rel-

> <molecular.formula>
C9H12O4

> <molecular.weight>
184.19

> <melting.point.experimental>
60 °C

> <boiling.point.predicted>
386.207±42.00 °C    Press: 760.00 Torr

> <density.predicted>
1.202±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
3.081±0.40    Most Acidic Temp: 25 °C

$$$$
