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HomeProduct name listCIS-1,4-CYCLOHEXANEDIOL

CIS-1,4-CYCLOHEXANEDIOL

  • CAS NO.:931-71-5
  • Empirical Formula: C6H12O2
  • Molecular Weight: 116.16
  • MDL number: MFCD00075462
  • EINECS: 213-240-8
  • SAFETY DATA SHEET (SDS)
  • Update Date: 2024-12-18 13:37:16
CIS-1,4-CYCLOHEXANEDIOL Structural

What is CIS-1,4-CYCLOHEXANEDIOL?

The Uses of CIS-1,4-CYCLOHEXANEDIOL

cis-1,4-Cyclohexanediol is an metabolite of side-chain of candesartan cilexetil (C175580), on digoxin-induced arrhythmias in dogs with congestive heart failure.

The Uses of CIS-1,4-CYCLOHEXANEDIOL

cis-1,4-Cyclohexanediol is a metabolite of the side-chain of candesartan cilexetil (C175580), on digoxin-induced arrhythmias in dogs with congestive heart failure.

Purification Methods

Crystallise the cis-diol from acetone (charcoal), then dry and sublime it under vacuum. It also crystallises from Me2CO or Me2CO/*C6H6. The diacetate has m 40.6-41.1o (from pet ether or 34-36o from EtOH). [Grob & Baumann Helv Chim Acta 38 604 1955, Owen & Robins J Chem Soc 320 1949, Beilstein 6 III 4080, 6 IV 5209.]

Structure and conformation

Chair conformation:
this form of cis-1, 4-cyclohexane diol is most stable,
cis-1, 4-cyclohexane diol
there will be a strong intramolecular hydrogen bonding. In cyclohexane boat form 1, 4 interaction is know as Flagpole interaction which makes it unstable. But in this case, ?OH groups are present instead of hydrogen and there will be a strong hydrogen bonding and no flagpole interaction. Hence, diaxial boat form is more stable.

Properties of CIS-1,4-CYCLOHEXANEDIOL

Melting point: 98-100 ºC
Boiling point: 150 ºC
Density  1.156±0.06 g/cm3(Predicted)
Flash point: 65 ºC
storage temp.  2-8°C
pka 14.75±0.40(Predicted)
InChI InChI=1S/C6H12O2/c7-5-1-2-6(8)4-3-5/h5-8H,1-4H2/t5-,6+
CAS DataBase Reference 931-71-5
EPA Substance Registry System 1,4-Cyclohexanediol, cis- (931-71-5)

Safety information for CIS-1,4-CYCLOHEXANEDIOL

Signal word Warning
Pictogram(s)
ghs
Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H302:Acute toxicity,oral
H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

Computed Descriptors for CIS-1,4-CYCLOHEXANEDIOL

InChIKey VKONPUDBRVKQLM-OLQVQODUSA-N
SMILES [C@@H]1(O)CC[C@H](O)CC1

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