3,4-Dicaffeoylquinic acid
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3,4-Dicaffeoylquinic acid
structure -
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CAS No:
14534-61-3
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Formula:
C25H24O12
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Chemical Name:
3,4-Dicaffeoylquinic acid
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Synonyms:
Cyclohexanecarboxylic acid,3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxy-,(1S,3R,4R,5R)-;Cinnamic acid,3,4-dihydroxy-,5-carboxy-3,5-dihydroxy-1,2-cyclohexylene ester,stereoisomer;Cyclohexanecarboxylic acid,3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxy-,[1S-(1α,3β,4α,5α)]-;(1S,3R,4R,5R)-3,4-Bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxycyclohexanecarboxylic acid;3,4-Dicaffeoylquinic acid;Isochlorogenic acid b;Quinic acid 3,4-di-O-caffeate;2271-12-7;57378-71-9;92077-00-4;121467-40-1;2251050-50-5
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CAS No:
Description
3,4-Dicaffeoylquinic acid is a reference substance of a common phytochemical found in Echinacea (Echinacea sp.); dietary supplement, herb, or plant testing applications with this reference material include material characterization, adulterant identification, or method validation.
Characteristics
211.28000
1.02960
1.6±0.1 g/cm3
810.8°C at 760 mmHg
278.5±27.8 °C
1.719
-20°C
8.9E-28mmHg at 25°C
Computed Properties
Molecular Weight:516.4
XLogP3:1.5
Hydrogen Bond Donor Count:7
Hydrogen Bond Acceptor Count:12
Rotatable Bond Count:9
Exact Mass:516.12677620
Monoisotopic Mass:516.12677620
Topological Polar Surface Area:211
Heavy Atom Count:37
Complexity:887
Defined Atom Stereocenter Count:4
Undefined Bond Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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