cyclohexane-1,3-diol
Product Information
Molecular Formula
C6H12O2
Molecular Weight
116.16
Description
Cyclohexane-1,3-diol is an imperative compound pervasive in the biomedical sector and serves as the fundamental substrate for pharmaceutical synthesis. Exhibiting exceptional versatility, this compound facilitates the emergence of medicinal interventions targeting a myriad of ailments, encompassing neoplastic afflictions, contagious maladies, and cardiovascular irregularities. Pertaining to its distinctive molecular attributes, this compound augments the indispensable formulation of pharmaceuticals, fostering advancements in the realm of therapeutic innovation.
Synonyms
cis-1,3-Dihydroxycyclohexane
IUPAC Name
(1S,3R)-cyclohexane-1,3-diol
SMILES
C1CC(CC(C1)O)O
InChI
InChI=1S/C6H12O2/c7-5-2-1-3-6(8)4-5/h5-8H,1-4H2/t5-,6+
InChI Key
RLMGYIOTPQVQJR-OLQVQODUSA-N
Boiling Point
125°C/5mmHg(lit.)
Melting Point
81.0 to 85.0 °C
Purity
>98.0%(GC)
Density
0.9958 (rough estimate)
Appearance
White to Almost white powder to crystal
Refractive Index
1.4340 (estimate)
Computed Properties
XLogP3
0.2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Exact Mass
116.083729621 g/mol
Monoisotopic Mass
116.083729621 g/mol
Topological Polar Surface Area
40.5Ų
Heavy Atom Count
8
Formal Charge
0
Complexity
64.9
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
