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2613-86-7

Name 4-O-Feruloylquinic acid
CAS 2613-86-7
Molecular Formula C17H20O9
MDL Number MFCD34469200
Molecular Weight 368.34
MOL File 2613-86-7.mol
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Chemical Properties

Melting point  195-196 °C(Solv: water (7732-18-5))
Boiling point  656.1±55.0 °C(Predicted)
density  1.53±0.1 g/cm3(Predicted)
storage temp.  2-8°C
form  Solid
pka 4.07±0.50(Predicted)
color  White to off-white
InChI InChI=1/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/t11-,12-,15-,17+/s3
InChIKey VTMFDSJJVNQXLT-YYJRJVKZNA-N
SMILES O([C@@H]1[C@@H](C[C@@](O)(C(=O)O)C[C@H]1O)O)C(=O)C=CC1C=CC(O)=C(OC)C=1 |&1:1,2,4,10,r|

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