Isochlorogenic Acid

CAS

534-61-2

Catalog Number

ACM534612

Category

Other Products

Molecular Weight

354.3

Molecular Formula

C16H18O9

MSDS COA Spec Sheet

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Specification

Synonyms

Isochlorogenic acid, AIDS032055, AIDS-032055, CID73081, NSC407297, 534-61-2, Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4S,5R)-

IUPAC Name

(1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Canonical SMILES

C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=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-/m0/s1

InChI Key

CWVRJTMFETXNAD-PNQZTZQXSA-N

Boiling Point

665ºC at 760mmHg

Flash Point

245.5ºC

Density

1.65g/cm³

Appearance

White powder

EC Number

208-603-2