isocrotonic acid Structure

isocrotonic acid

Chemical Properties

Melting point 15°
Boiling point bp5 55-56°; bp10 62-64°; bp760 168-169°
Density  d420 1.0267
refractive index  nD14 1.4483; nD20 1.4450
pka 4.68±0.25(Predicted)
Henry's Law Constant 1.5×102 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
InChI InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-
InChIKey LDHQCZJRKDOVOX-IHWYPQMZSA-N
SMILES C(O)(=O)/C=C\C
LogP 0.658 (est)
FDA UNII 85GQ7GL1UM

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