3971-31-1 | 1,3-Cyclohexanedicarboxylic acid

Packsize	Purity	Availability	Price	Discounted Price
1g	95%	in stock	$10.00	$7.00
5g	95%	in stock	$13.00	$9.00
25g	95%	in stock	$24.00	$17.00
100g	95%	in stock	$78.00	$55.00

Description

• Catalog Number: AB57278
• Chemical Name: 1,3-Cyclohexanedicarboxylic acid
• CAS Number: 3971-31-1
• Molecular Formula: C8H12O4
• Molecular Weight: 172.1785
• MDL Number: MFCD00134411
• SMILES: OC(=O)C1CCCC(C1)C(=O)O

Computed Properties

• Complexity: 179
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 12
• Hydrogen Bond Acceptor Count: 4
• Hydrogen Bond Donor Count: 2
• Rotatable Bond Count: 2
• Undefined Atom Stereocenter Count: 2
• XLogP3: 0.7

Upstream Synthesis Route

1,3-Cyclohexanedicarboxylic acid, also known as 1,3-cyclohexanediacetic acid or CHDA, is a versatile compound commonly used in chemical synthesis. This dicarboxylic acid is valued for its ability to serve as a building block in the creation of various pharmaceuticals, polymers, and specialty chemicals. In organic synthesis, 1,3-cyclohexanedicarboxylic acid can be employed as a key intermediate in the production of cyclic compounds, such as cyclic esters and cyclic amides, through esterification or amidation reactions. Additionally, its unique molecular structure enables it to participate in condensation reactions to form biologically active molecules or complex organic frameworks. The presence of two carboxylic acid functional groups in 1,3-cyclohexanedicarboxylic acid allows for the modification of its chemical properties, making it a valuable tool for chemists seeking to design and construct novel molecules with specific functions or properties.

Literature

• Conformational preferences of trans-1,2- and cis-1,3-cyclohexanedicarboxylic acids in water and dimethyl sulfoxide as a function of the ionization state as determined from NMR spectroscopy and density functional theory quantum mechanical calculations.

  Journal of the American Chemical Society 20120912

• Simple and efficient methods for discrimination of chiral diacids and chiral alpha-methyl amines.

  Organic & biomolecular chemistry 20120821

• Reactions of N(3) -substituted amidrazones with cis-1,2-cyclohexanedicarboxylic anhydride and biological activities of the products.

  Archiv der Pharmazie 20120601

• Progress in the removal of di-[2-ethylhexyl]-phthalate as plasticizer in blood bags.

  Transfusion medicine reviews 20120101

• Identification of potential biomarkers of exposure to di(isononyl)cyclohexane-1,2-dicarboxylate (DINCH), an alternative for phthalate plasticizers.

  Journal of exposure science & environmental epidemiology 20120101

• Design and synthesis of a novel three-hindered quadrant bisphosphine ligand and its application in asymmetric hydrogenation.

  Chemical communications (Cambridge, England) 20101207

• Bis(μ-cyclo-hexane-1,3-dicarboxyl-ato)-κO:O,O;κO,O:O-bis-[aqua-(1,10-phenanthroline-κN,N')zinc(II)].

  Acta crystallographica. Section E, Structure reports online 20091001

• Poly[(μ(2)-4,4'-bipyridine-κN:N')bis-(μ(4)-cyclo-hexane-1,3-dicarboxyl-ato-κO:O':O'':O''')dizinc(II)].

  Acta crystallographica. Section E, Structure reports online 20091001

• Novel easily accessible glucosidase inhibitors: 4-hydroxy-5-alkoxy-1,2-cyclohexanedicarboxylic acids.

  Carbohydrate research 20090217

• Probing single-chain magnets in a family of linear chain compounds constructed by magnetically anisotropic metal-ions and cyclohexane-1,2-dicarboxylate analogues.

  Inorganic chemistry 20081201

• Comparison of chiral and racemic forms of zinc cyclohexane trans-1,2-dicarboxylate frameworks: a structural, computational, and calorimetric study.

  Angewandte Chemie (International ed. in English) 20080101