Chlorogenic acid
Compound with spectra: 12 NMR, 5 FTIR, 2 UV-Vis, and 1 MS (GC)
| SpectraBase Compound ID | 4kKwCfb3Wx9 |
|---|---|
| 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 |
| InChIKey | CWVRJTMFETXNAD-JUHZACGLSA-N |
| Mol Weight | 354.31 g/mol |
| Molecular Formula | C16H18O9 |
| Exact Mass | 354.095082 g/mol |
| Enantiomer InChIKey | CWVRJTMFETXNAD-KJOPMHRFSA-N |
| Copyright | Copyright © 2014-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Sigma-Aldrich Company Llc |
| Source of Spectrum | Forensic Spectral Research |
| Catalog Number | <a href=https://www.sigmaaldrich.com/US/en/product/aldrich/C3878>C3878</a> |
| Copyright | Copyright © 2012-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Indofine Chemical Company, Inc. |
| Source of Spectrum | Forensic Spectral Research |
| Catalog Number | C-002 |
| Copyright | Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Aldrich |
| Catalog Number | C44206 |
| Copyright | Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|
| Copyright | Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Aldrich Chemical Company, Inc., Milwaukee, Wisconsin |
| Solvent | Polysol; Reference=TMS Spectrometer= Varian CFT-20 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
|---|
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
|---|---|
| Solvent | CD3OD |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
|---|---|
| Solvent | DMSO-D6 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
|---|---|
| Solvent | CD3OD |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
|---|---|
| Solvent | CD3OD |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
|---|---|
| Solvent | Unknown |
| Copyright | Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Sigma-Aldrich Co. LLC. |
| Source of Spectrum | Sigma-Aldrich Co. LLC. |
| Catalog Number | C44206 |
| Solvent | DMSO-d6 |
| Copyright | Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|
| Copyright | Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Solvent | Polysol |
| Copyright | Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Sigma-Aldrich Co. LLC. |
| Source of Spectrum | Sigma-Aldrich Co. LLC. |
| Catalog Number | C44206 |
| Solvent | DMSO-d6 |
| Copyright | Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Fluka Chemie AG, Buchs, Switzerland |
| Technique | KBr WAFER |
| Copyright | Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Aldrich |
| Source of Spectrum | Sigma-Aldrich Co. LLC. |
| Catalog Number | C44206 |
| Technique | Mull |
| Copyright | Copyright © 2008-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Solvent | Methanol |
| Copyright | Copyright © 2008-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Solvent | Methanol |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | SFA-102-4212-Table 1-5 |
- 3-(3,4-Dihydroxycinnamoyl)quinic acid
- 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)
- Caffeolyquinic acid
- 1s-(1.alpha.,3.beta.,4.alpha.,5.alpha.)]-3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
- 3,4-dihydroxycinnamic acid, 5-carboxy-2,3,5-trihydroxycyclohexyl ester
- 3-CQA;3-CAFFEOYLQUINIC-ACID
- CHLOROGENIC-ACID;5-O-CAFFEOYL-QUINIC-ACID
- 5-O-CAFFEOYLQUINIC-ACID
- 1,3,4,5-TETRAHYDROXYCYCLOHEXANECARBOXYLIC ACID, 3-(3,4-DIHYDROXYCINNAMATE) CHLORGENIC ACID
- CINNAMIC ACID, 3,4-DIHYDROXY-, 5-CARBOXY-2,3,5-TRIHYDROXYCYCLOHEXYL ESTER
- QUINIC ACID, 5-CAFFEOYL-,
5-Caffeoylquinic acid
Chlorogenic acid
3-CAFFEOYL-MUCO-QUINIC-ACID;1S-3-BETA-O-TRANS-CAFFEOYL-1-ALPHA,4-ALPHA,5-BETA-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC-ACID
Chlorogenic acid, anion
CHLOROGENIC-ACID;5'-CAFFEOYL-QUINIC-ACID
Chlorogenic acid
Chlorogenic acid [3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid]
3-O-CAFFEOYLQUINICO-ACID
3-BETA-O-TRANS-CAFFEOYL-1,4,5-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC-ACID
(1-alpha,3-beta,4-beta,5-beta)-1,4-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-en-1-yl]oxy}-3,5-dihydroxycyclohexanecarboxylic Acid
2,4/3,5-DICAFFEOYL-GLUCARIC-ACID
1,3-Benzodioxole-5-carboxylic acid, hexahydro-5,7-dihydroxy-2,2-dimethyl-, [3aR-(3a.alpha.,5.beta.,7.alpha.,8a.alpha.)]-
BREVIPOLIDE_D
1,6-DI-O-CAFFEOYL-BETA-D-GLUCOPYRANOSE
| Title | Journal or Book | Year |
|---|---|---|
| Preparative separation of polyphenols from artichoke by polyamide column chromatography and high-speed counter-current chromatography | Química Nova | 2013 |
| Complex mixture analysis of organic compounds in green coffee bean extract by two-dimensional NMR spectroscopy | Magnetic Resonance in Chemistry | 2010 |
NIST/EPA/NIH MS/MS Mass Spectral Library 2020 LR
Author: NIST
The NIST/EPA/NIH MS/MS 2020 libraries contain over 1,320,000 spectra for over 185,500 ions. The MS/MS libraries also contain metabolites, peptides (including biologically-relevant peptides), contaminants, lipids, and more. Learn more.
NIST/EPA/NIH MS/MS Mass Spectral Library 2020 HR
Author: NIST
The NIST/EPA/NIH MS/MS 2020 libraries contain over 1,320,000 spectra for over 185,500 ions. The MS/MS libraries also contain metabolites, peptides (including biologically-relevant peptides), contaminants, lipids, and more. Learn more.
Wiley Registry of Mass Spectral Data 12th Edition
Author: Wiley
The foundation library for any analytical laboratory running mass spectrometry, the Wiley Registry provides the broadest coverage available in any mass spectral library. Learn more.
| Vendor/Supplier | Catalog Number |
|---|---|
| Sigma-Aldrich Company Llc |