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: 2023-06-08 17:06:34
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,
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) |
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 |
New Products
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