Neochlorogenic acid | CAS No. 906-33-2

Neochlorogenic acid

Basic Information

CAS Number

906-33-2

Molecular Formula

C16H18O9

Molecular Weight

354.31 g/mol

AD

Basic Physical Properties

Physical State

Powder

Boiling Point

No data available

Density

1.6500

Flash Point

245.5 °C

Solubility

Methanol,Ethanol,Water,DMSO,Acetontrile

Refractive Index

1.69

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)

InChIKey

CWVRJTMFETXNAD-UHFFFAOYSA-N

LogP

-0.6459000000000004

Topological Polar Surface Area

164.75 Ų

Hydrogen Bond Donor/Acceptor

6 / 9

Complexity

534

Safety Information

View Safety Information

Storage Conditions

-20℃

Synonyms & References

English

  • Neochlorogenic acid
  • 5-Caffeoylquinic acid
  • trans-5-O-Caffeoyl-D-quinate
  • (1R,3R,4S,5R)-5-[(E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-1,3,4-trihydroxycyclohexane-1-carboxylic acid
  • (E)-Neochlorogenic Acid
  • Cyclohexanecarboxylicacid,3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-,(1R,3R,4S,5R)-
  • Nochlorogenic acid
  • trans-5-O-Caffeoylquinic acid
  • (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
  • 5-Dicaffeoylquinic acid
  • 5-O-(trans-3,4-Dihydroxycinnamoyl)-D-quinic acid
  • Neochlorogenate
  • trans-Neochlorogenic acid
  • 5-O-Caffeoylquinic acid
  • O4601UER1Z
  • trans-5-O-caffeoyl-D-quinic acid
  • Neochlorogenic-acid
  • 1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
  • (1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-
  • (1R,3R,4S,5R)-3-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid (ACI)
  • Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1R,3R,4S,5R)- (9CI)
  • Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, [1R-[1α,3α(E),4α,5β]]- (ZCI)
  • Neochlorogenic acid (6CI, 8CI)
  • (E)-Neochlorogenic acid
  • 3-O-(E)-Caffeoylquinic acid
  • 3-trans-O-Caffeoylquinic acid
  • 5-(E)-Caffeoylquinic acid
  • 5-O-Caffeolyquinic acid
  • (E)-Neochlorogenic acid,5-(E)-Caffeoylquinic acid,5-Caffeoylquinic acid,5-O-Caffeoylquinic acid
  • HY-N0722
  • (1R,3R,4S,5R)-3-((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid

MDL Number

MFCD10566639

Customs Code

29182900

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