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25700 Sigma-Aldrich

Chlorogenic acid hemihydrate

≥98.0% (T)

Synonym: 3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid

  • CAS Number 6001-76-9

  • Empirical Formula (Hill Notation) C16H18O9 · 0.5H2O

  • Molecular Weight 363.32

  •  Beilstein/REAXYS Number 3039251

  •  EC Number 206-325-6

  •  MDL number MFCD02179353

  •  PubChem Substance ID 57648145

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Properties

Related Categories Allium sativum (Garlic), Building Blocks, C13 to C42+, Carbonyl Compounds, Carboxylic Acids,
assay   ≥98.0% (T)
optical activity   [α]20/D −40.5±1°, c = 2.8% in ethanol
impurities   ≤4% water
mp   206-210 °C (dec.)
SMILES string   O.O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O.O[C@@H]3C[C@](O)(C[C@@H](OC(=O)\C=C\c4ccc(O)c(O)c4)[C@@H]3O)C(O)=O
InChI   1S/2C16H18O9.H2O/c2*17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21;/h2*1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23);1H2/b2*4-2+;/t2*11-,12-,14-,16+;/m11./s1
InChI key   KMUJVRDSAIKKTF-MTDLMOCGSA-N
Gene Information   rat ... G6pc(25634)

Description

Packaging

Bottomless glass bottle. Contents are inside inserted fused cone.

Safety & Documentation

Safety Information

Personal Protective Equipment 
WGK Germany 
3

Documents

Certificate of Analysis (COA)

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Protocols & Articles
Peer-Reviewed Papers
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References

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