27975-19-5

Name ISOSTEVIOL
CAS 27975-19-5
Molecular Formula C20H30O3
MDL Number MFCD00210315
Molecular Weight 318.45
MOL File 27975-19-5.mol

Chemical Properties

Melting point  228.0 to 232.0 °C
Boiling point  455.6±38.0 °C(Predicted)
density  1.15±0.1 g/cm3(Predicted)
storage temp.  Sealed in dry,Room Temperature
solubility  DMSO:81.5(Max Conc. mg/mL);255.92(Max Conc. mM)
form  neat
pka 4.69±0.60(Predicted)
color  White to Almost white
InChI InChI=1/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13-,14?,17-,18+,19+,20-/s3
InChIKey KFVUFODCZDRVSS-MVXPDRGUNA-N
SMILES C12CC[C@@]3(C(=O)C[C@@]1(CC[C@]1([H])[C@](C)(C(=O)O)CCC[C@@]21C)C3)C |&1:3,7,10,12,20,r|

Safety Data

WGK Germany  3
HS Code  2918.30.9000
Storage Class 11 - Combustible Solids

Hazard Information

Spectrum Detail

Supplier