Cyclohexane-1,3-dicarboxylic Acid

Product Information

Molecular Formula:
C8H12O4
Molecular Weight:
172.18
Description
Cyclohexane-1,3-dicarboxylic Acid (CAS# 3971-31-1) is a useful research chemical.
Synonyms
cyclohexane-1,3-dicarboxylic acid; cyclohexane-1,3-dicarboxylic acid
IUPAC Name
cyclohexane-1,3-dicarboxylic acid
Canonical SMILES
C1CC(CC(C1)C(=O)O)C(=O)O
InChI
InChI=1S/C8H12O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
InChI Key
XBZSBBLNHFMTEB-UHFFFAOYSA-N
Boiling Point
332.4±25.0 °C (Predicted)
Melting Point
149 °C
Purity
> 98.0 % (GC) (T)
Density
1.314±0.06 g/cm3(Predicted)
Appearance
White to almost white powder to crystal
Storage
Store under inert gas
LogP
0.96200

Safety Information

Hazards
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362
Signal Word
Warning

Computed Properties

XLogP3
0.7
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
172.07355886 g/mol
Monoisotopic Mass
172.07355886 g/mol
Topological Polar Surface Area
74.6Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
179
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

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CN-113881387-A Repair rubber cement for tire curing bladder and preparation and use methods thereof 2021-12-08
CN-113881387-B Repair rubber cement for tire curing bladder and preparation and use methods thereof 2021-12-08
CN-114058003-A Double metal cyanide catalyst convenient to separate and preparation method thereof 2021-12-06
CN-114085370-A Poly (carbonate-ether) polyol dispersant, high-stability polymer polyol and preparation method thereof 2021-12-06
CN-114085445-A Production method of waste plastic regenerated particles 2021-11-30
JP-2022027803-A Moisture-curable one-component adhesive composition and laminate 2021-11-29
KR-102355709-B1 Quick-hardening cement concrete composition having excellent cracking suppression effect and excellent durability and construction method for repairing road pavement using the same 2021-11-24
CN-114106319-A Method for continuously preparing polyamide with low gel content and narrow molecular weight distribution and product thereof 2021-11-18
CN-114163641-A Ammonium polybenzimidazole and alkaline ion exchange membrane thereof, and preparation method and application of ionomer 2021-11-12
JP-2022029460-A Release film for molding solid polymer fuel cell components 2021-11-08

Literatures

PMID Publication Date Title Journal
22712435 2012-09-12 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
22735343 2012-08-21 Simple and efficient methods for discrimination of chiral diacids and chiral alpha-methyl amines Organic & biomolecular chemistry
22307538 2012-06-01 Reactions of N(3) -substituted amidrazones with cis-1,2-cyclohexanedicarboxylic anhydride and biological activities of the products Archiv der Pharmazie
22252281 2012-03-01 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
21820855 2012-01-01 Progress in the removal of di-[2-ethylhexyl]-phthalate as plasticizer in blood bags Transfusion medicine reviews
20944852 2010-12-07 Design and synthesis of a novel three-hindered quadrant bisphosphine ligand and its application in asymmetric hydrogenation Chemical communications (Cambridge, England)
21577713 2009-09-09 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
21577714 2009-09-09 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
19084826 2009-02-17 Novel easily accessible glucosidase inhibitors: 4-hydroxy-5-alkoxy-1,2-cyclohexanedicarboxylic acids Carbohydrate research
18959382 2008-12-01 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
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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