562-73-2

Basic information

• Product Name: 1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
• Synonyms: 1,3,4,5-Tetrahydroxycyclohexane-1-carboxylic acid
• CAS NO: 562-73-2
• Molecular Formula: C₇H₁₂O₆
• Molecular Weight: 192.17
• EINECS: 209-233-4
• Mol File: 562-73-2.mol
• Article Data: 2

Chemical Properties

• Boiling Point: 438.4°Cat760mmHg
• Flash Point: 233.1°C
• Appearance: /
• Density: 1.828g/cm³
• Vapor Pressure: 1.58E-09mmHg at 25°C
• Refractive Index: 1.687
• PKA: 4.27±0.50(Predicted)
• CAS DataBase Reference: 1,3,4,5-tetrahydroxycyclohexanecarboxylic acid(CAS DataBase Reference)
• NIST Chemistry Reference: 1,3,4,5-tetrahydroxycyclohexanecarboxylic acid(562-73-2)
• EPA Substance Registry System: 1,3,4,5-tetrahydroxycyclohexanecarboxylic acid(562-73-2)

Safety Data

• Hazardous Substances Data: 562-73-2(Hazardous Substances Data)

Usage

General Description

1,3,4,5-tetrahydroxycyclohexanecarboxylic acid is a chemical compound with a cyclic structure containing four hydroxyl groups and a carboxylic acid group. It is a white crystalline powder with a molecular formula C7H12O6. 1,3,4,5-tetrahydroxycyclohexanecarboxylic acid is commonly used in the pharmaceutical industry as a chelating agent and a sequestering agent due to its ability to bind and remove metal ions from solutions. It also has potential applications in the food and beverage industry as a food preservative and in the production of certain polymers. Its chemical properties and bioavailability make it a valuable compound in various industrial and research applications.

InChI:InChI=1/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)

Upstream product

• 1049703-62-9 chlorogenic acid 
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• 25514-46-9 (1S,3S,4R,5R)-3-((3-(3,4-dihydroxyphenyl)propanoyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid 
• 77-95-2 D-(-)-quinic acid 
• 191916-39-9 methyl (-)-quinate 
• 135711-62-5 methyl quinicate 
• 213250-58-9 (3R,5R)-3,5-bis[(tert-butyldimethylsilyl)oxy]-1-hydroxy-4-oxocyclohexanecarboxylic acid methyl ester 
• 896-60-6 (+/-)-1,3t,4t-triacetoxy-5c-hydroxy-cyclohexane-r-carboxylic acid-lactone 
• 770-67-2 (+/-)-γ-Quinide 

Downstream Products

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• 99-96-7 4-hydroxy-benzoic acid 
• 32469-24-2 (1R,3R,4R,5R)-(-)-quinic acid tetraacetate 
• 896-60-6 (+/-)-1,3t,4t-triacetoxy-5c-hydroxy-cyclohexane-r-carboxylic acid-lactone 
• 14210-97-0 1,4-dibenzoyloxybenzene 
• 126-47-6 (-)-quinic acid ; salt with urea 

Relevant articles and documents

Synthesis, Structure, and Tandem Mass Spectrometric Characterization of the Diastereomers of Quinic Acid

(-)-Quinic acid possess eight possible stereoisomers, which occur both naturally and as products of thermal food processing. In this contribution, we have selectively synthesized four isomers, namely, epi-quinic acid, muco-quinic acid, cis-quinic acid, and scyllo-quinic acid, to develop a tandem LC-MS method identifying all stereoisomeric quinic acids. Four derivatives have been unambiguously characterized by single-crystal X-ray crystallography. The missing diastereomers of quinic acid were obtained by nonselective isomerization of (-)-quinic acid using acetic acid/concentrated H2SO4 allowing chromatographic separation and assignment of all diastereomers of quinic acid. We report for the first time that a full set of stereoisomers are reliably distinguishable on the basis of their tandem mass spectrometric fragment spectra as well as their elution order. A rationale for characteristic fragmentation mechanisms is proposed. In this study, we also observed that muco-quinic acid, scyllo-quinic acid, and epi-quinic acid are present in hydrolyzed Guatemalan roasted coffee sample as possible products of roasting.