14534-61-3

Name Isochlorogenic Acid B
CAS 14534-61-3
Molecular Formula C25H24O12
MDL Number MFCD22375481
Molecular Weight 516.45
MOL File 14534-61-3.mol
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Chemical Properties

Melting point  >117°C (sub.)
Boiling point  810.8±65.0 °C(Predicted)
density  1?+-.0.1 g/cm3(Predicted)
storage temp.  ?20°C
solubility  Methanol (Slightly)
form  Solid
pka 3.70±0.50(Predicted)
color  Off-White to Light Yellow
Major Application metabolomics
vitamins, nutraceuticals, and natural products
InChIKey UFCLZKMFXSILNL-BBLPPJRLSA-N
SMILES [C@]1(O)(C(O)=O)C[C@@H](O)[C@@H](OC(=O)C=CC2=CC=C(O)C(O)=C2)[C@H](OC(=O)C=CC2=CC=C(O)C(O)=C2)C1
LogP 0.890 (est)

Safety Data

Symbol(GHS)  Exclamation Mark (GHS07)
GHS07
Signal word  Warning
Hazard statements  H302-H315-H319-H335
Precautionary statements  P261-P305+P351+P338
Safety Statements 
WGK Germany  3
HS Code  29189900
Storage Class 11 - Combustible Solids

Hazard Information

Spectrum Detail

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