3,4-Dicaffeoylquinic acid | CAS No. 14534-61-3

3,4-Dicaffeoylquinic acid

Basic Information

CAS Number

14534-61-3

Molecular Formula

C25H24O12

Molecular Weight

516.46 g/mol

AD

Basic Physical Properties

Physical State

White powder

Boiling Point

810.8℃/760mmHg

Density

1.6400

Flash Point

274.9 °C

Solubility

Methanol; Acetone; Ethyl Acetate ,Water

Refractive Index

1.719

C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O

InChI

InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1

InChIKey

UFCLZKMFXSILNL-PSEXTPKNSA-N

LogP

1.0295999999999996

Topological Polar Surface Area

211.27999999999997 Ų

Hydrogen Bond Donor/Acceptor

7 / 12

Complexity

887

Safety Information

View Safety Information

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral
H315 Causes skin irritation
Skin corrosion/irritation
H319 Causes serious eye irritation
Serious eye damage/eye irritation
H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Storage Conditions

-20℃

Synonyms & References

English

  • SCHEMBL12246115
  • Rel-3,4-Dicaffeoylquinic Acid
  • 3,4-Dicaffeoylquinic acid
  • AKOS026673963
  • AS-74985
  • 89886-31-7
  • Cyclohexanecarboxylic acid, 3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,5-dihydroxy-, (1R,3S,4S,5S)-rel-
  • 3,4-Di-O-caffeoylquinic acid, >=90% (LC/MS-ELSD)
  • (1S,3R,4R,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid
  • (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexanecarboxylic acid
  • 3,4-Di-O-Caffeoylquinic acid
  • HY-N0057
  • CHEMBL249448
  • Cyclohexanecarboxylic acid, 3,4-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,5-dihydroxy-, (1S,3R,4R,5R)-
  • 3,4-dicaffeoylquinate
  • 4,5-Di-O-caffeoylquinic acid?
  • Isochlorogenic acid b
  • BDBM50362838
  • GTPL12549
  • Quinic acid 3,4-di-O-caffeate
  • UNII-45777W94HK
  • 4,5-Dicqa
  • Cyclohexanecarboxylic acid, 3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxy-, (1S,3R,4R,5R)-
  • 14534-61-3
  • CHEBI:5995
  • CCG-269822
  • 102851-07-0
  • Q27106970
  • Isochlorogenic-acid-B
  • s9274
  • 45777W94HK

MDL Number

MFCD08272439

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