Thermo Scientific Chemicals Chlorogenic acid, 98%, predominantly trans, from coffee seeds

Product Code	Brand	Quantity	Packaging
10487670	Thermo Scientific Chemicals 109240010	1 g	Glass bottle
10349283	Thermo Scientific Chemicals 109240050	5 g	Glass bottle

Description

This Thermo Scientific Chemicals brand product was originally part of the Acros Organics product portfolio. Some documentation and label information may refer to the legacy brand. The original Acros Organics product / item code or SKU reference has not changed as a part of the brand transition to Thermo Scientific Chemicals.

Chemical Identifiers

• CAS: 327-97-9
• Molecular Weight (g/mol): 354.31
• InChI Key: CWVRJTMFETXNAD-JUHZACGLSA-N
• PubChem CID: 1794427
• IUPAC Name: (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

• Molecular Formula: C16H18O9
• MDL Number: MFCD00003862
• Synonym: chlorogenic acid, 3-caffeoylquinic acid, chlorogenate, 3-o-caffeoylquinic acid, 3-3,4-dihydroxycinnamoyl quinic acid, heriguard, hlorogenic acid, caffeoyl quinic acid, 3-caffeoylquinate, unii-318adp12ri
• ChEBI: CHEBI:16112
• SMILES: O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H]1O)C(O)=O

Specifications

• CAS: 327-97-9
• Color: White
• Assay Percent Range: 97.5% min. (HPLC)
• MDL Number: MFCD00003862
• Merck Index: 15, 2143
• Synonym: chlorogenic acid, 3-caffeoylquinic acid, chlorogenate, 3-o-caffeoylquinic acid, 3-3,4-dihydroxycinnamoyl quinic acid, heriguard, hlorogenic acid, caffeoyl quinic acid, 3-caffeoylquinate, unii-318adp12ri
• InChI Key: CWVRJTMFETXNAD-JUHZACGLSA-N
• IUPAC Name: (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
• PubChem CID: 1794427
• Formula Weight: 354.3
• Physical Form: Crystals, Powder, Needles or Chunks

• Melting Point: 205.0°C to 209.0°C
• Infrared Spectrum: Authentic
• Molecular Formula: C16H18O9
• Beilstein: 10, I, 271
• Specific Rotation: -36
• Solubility Information: Solubility in water: soluble in hot water. Other solubilities: soluble in alcohol and acetone
• SMILES: O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H]1O)C(O)=O
• Molecular Weight (g/mol): 354.31
• ChEBI: CHEBI:16112
• Percent Purity: 98%
• Chemical Name or Material: Chlorogenic acid, Predominantly trans, From coffee seeds

Safety and Handling

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RUO – Research Use Only