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
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.
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
| Publication Number | Title | Priority Date |
|---|---|---|
| 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 |
