Neochlorogenic acid

Datasheet MSDS
Catalog Number
ANC04114
Product Name
Neochlorogenic acid
CAS Number
906-33-2
IUPAC Name
(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Synonyms
Neochlorogenate; (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylicacid
Molecular Formula
C16H18O9
Molecular Weight
354.31
Appearance
Off-White Solid
Purity
>98%
Density
1.65±0.1g/cm3
Solubility
DMSO: 10 mg/mL
Melting Point
>205°C(dec.)
Boiling Point
665.0±55.0°C|Condition: Press: 760 Torr
Storage
2-8ºC
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
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
InChI Key
CWVRJTMFETXNAD-NXLLHMKUSA-N
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