123483-19-2

Name 3-O-Caffeoylquinic acid methyl ester
CAS 123483-19-2
Molecular Formula C17H20O9
MDL Number MFCD24849266
Molecular Weight 368.34
MOL File 123483-19-2.mol
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Chemical Properties

Boiling point  577.0±50.0 °C(Predicted)
density  1.53±0.1 g/cm3(Predicted)
solubility  Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
form  Powder
pka 9.32±0.10(Predicted)
color  White to off-white
InChI InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1
InChIKey MZNIJRAPCCELQX-AWOKGZDASA-N
SMILES [C@]1(O)(C(OC)=O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1
LogP 0.310 (est)

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