Cyclohexane-1,3-dicarboxylic Acid - CAS 3971-31-1
Catalog: |
BB024097 |
Product Name: |
Cyclohexane-1,3-dicarboxylic Acid |
CAS: |
3971-31-1 |
Synonyms: |
cyclohexane-1,3-dicarboxylic acid; cyclohexane-1,3-dicarboxylic acid |
IUPAC Name: | cyclohexane-1,3-dicarboxylic acid |
Description: | Cyclohexane-1,3-dicarboxylic Acid (CAS# 3971-31-1) is a useful research chemical. |
Molecular Weight: | 172.18 |
Molecular Formula: | C8H12O4 |
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 |
MDL: | MFCD00134411 |
LogP: | 0.96200 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22712435 | 20120912 | 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 | 20120821 | Simple and efficient methods for discrimination of chiral diacids and chiral alpha-methyl amines | Organic & biomolecular chemistry |
22307538 | 20120601 | Reactions of N(3) -substituted amidrazones with cis-1,2-cyclohexanedicarboxylic anhydride and biological activities of the products | Archiv der Pharmazie |
22252281 | 20120301 | 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 | 20120101 | Progress in the removal of di-[2-ethylhexyl]-phthalate as plasticizer in blood bags | Transfusion medicine reviews |
Complexity: | 179 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 172.07355886 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 172.07355886 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 74.6 Å2 |
Undefined Atom Stereocenter Count: | 2 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.7 |
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