Neochlorogenic acid

About This Item

Molecular Formula	C₁₆H₁₈O₉
CAS Number	906-33-2

FC-0943286

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Properties

Chemical Identifiers

IUPAC Name	(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILES	C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI Key	CWVRJTMFETXNAD-NXLLHMKUSA-N
InChI	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

Physical Properties

Boiling Point	665.0±55.0 °C at 760 mmHg
Flash Point	245.5±25.0 °C
Density	1.7±0.1 g/cm3

Safety Information

Hazard Class

Warning

Flash Point

245.5±25.0 °C

Please refer to the Safety Data Sheet (SDS) for complete handling, storage, and disposal instructions. Follow all applicable regulations when working with this chemical reagent.