Neochlorogenic acid Structure

Neochlorogenic acid

Chemical Properties

Melting point 204-206 °C (decomp)
Boiling point 665.0±55.0 °C(Predicted)
Density  1.65±0.1 g/cm3(Predicted)
storage temp.  2-8°C
solubility  DMSO (Slightly), Ethanol (Slightly, Heated, Sonicated)
form  Solid
pka 3.90±0.50(Predicted)
color  White to Off-White
biological source Lonicera japonica
Stability Hygroscopic
Major Application food and beverages
InChI 1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1
InChIKey CWVRJTMFETXNAD-NXLLHMKUSA-N
SMILES [C@@]1(O)(C(O)=O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1
LogP 0.370 (est)
CAS DataBase Reference 906-33-2
FDA UNII O4601UER1Z
UNSPSC Code 85151701
NACRES NA.32

Safety

Symbol(GHS) Exclamation Mark (GHS07)
Signal wordWarning
Hazard statements H302-H315-H319-H335
Precautionary statements P261-P280-P301+P312-P302+P352-P305+P351+P338
WGK Germany  3
HS Code  29182900
Storage Class 11 - Combustible Solids
NFPA 704:
0
2 0

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Neochlorogenic acid Spectrum