cis-1,4-Cyclohexanediol

Product Information

Molecular Formula:
C6H12O2
Molecular Weight:
116.16
Description
cis-1,4-Cyclohexanediol is a metabolite of the side-chain of candesartan cilexetil, which is an angiotensin receptor blocker used mainly for the treatment of high blood pressure and congestive heart failure.
Synonyms
cis-Cyclohexane-1,4-diol; cis-Hexahydrohydroquinone; cis-Quinitol; cis-1,4-Dihydroxycyclohexane
IUPAC Name
(1s,4s)-cyclohexane-1,4-diol
Canonical SMILES
C1CC(CCC1O)O
InChI
InChI=1S/C6H12O2/c7-5-1-2-6(8)4-3-5/h5-8H,1-4H2/t5-,6+
InChI Key
VKONPUDBRVKQLM-OLQVQODUSA-N
Boiling Point
252.4±0.0°C at 760 mmHg
Melting Point
98-100°C
Purity
≥95%
Density
1.156±0.06 g/cm3 (Predicted)
Appearance
White to off-white crystalline powder
Storage
Store at 2-8°C

Safety Information

Precautionary Statement
P264, P270, P301+P317, P330, and P501
Signal Word
Warning

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
54.9
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
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-114015054-A Phthalic anhydride organic silicon dihydric alcohol, preparation method and thermoplastic phenyl silicon polyurethane adhesive 2021-12-09
CN-114044887-A Hyperbranched hydroxypropyl distarch phosphate modified waterborne alkyd resin and preparation method thereof 2021-12-09
CN-114106677-A Hydroxypropyl distarch phosphate modified polyurethane resin water-based functional coating 2021-12-09

Literatures

PMID Publication Date Title Journal
21669264 2011-08-30 Synergistic effect of 1,4-cyclohexanediol and 1,2-hexanediol on percutaneous absorption and penetration of metronidazole International journal of pharmaceutics
21754231 2011-04-01 2-[(1R*,4R*)-1,4-Dihy-droxy-cyclo-hex-yl]acetic acid Acta crystallographica. Section E, Structure reports online
20025951 2010-03-15 Effect of 1,4-cyclohexanediol on percutaneous absorption and penetration of azelaic acid International journal of pharmaceutics
19430194 2009-01-01 Oxidation of cyclohexanediol derivatives with 12-tungstophosphoric acid-hydrogen peroxide system Journal of oleo science
18799846 2008-10-01 Hydrogen-bond patterns and the structures of 1,4-cyclohexanediol: 2:1 cis:trans-1,4-cyclohexanediol Acta crystallographica. Section B, Structural science
18455344 2008-08-05 Studies on 1-alkylamine adduct formation in electrospray ionization mass spectrometry for quantitative analysis Journal of pharmaceutical and biomedical analysis
21200848 2007-12-18 trans-Cyclo-hexane-1,4-diyl bis-(4-nitro-phen-yl) dicarbonate Acta crystallographica. Section E, Structure reports online
16977465 2007-01-01 A gene linB2 responsible for the conversion of beta-HCH and 2,3,4,5,6-pentachlorocyclohexanol in Sphingomonas sp. BHC-A Applied microbiology and biotechnology
16749766 2006-06-09 Hyperconjugation and the increasing bulk of OCOCX3 substituents in trans-1,4-disubstituted cyclohexanes destabilize the diequatorial conformer The Journal of organic chemistry
15521220 2004-09-01 Natural and synthetic polyesters for musculoskeletal tissue repair: experimental in vitro and in vivo evaluations The International journal of artificial organs
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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