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Trans-Cyclohexane-1,2-diol

CAT: 0127-OR8451T-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR8451T-01Size:1 g
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CAS Number
1460-57-7
Synonyms
Trans-1,2-Dihydroxycyclohexane
MDL Number
MFCD00063611
Purity
=95%
Smiles
O[C@@H]1CCCC[C@H]1O

Chemical Information

trans-1,2-Cyclohexanediol

Trans-cyclohexane-1,2-diol is a cyclohexane-1,2-diol with trans-configuration. It is a metabolite of cyclohexene oxide and other such compounds. It has a role as a human xenobiotic metabolite.

CAS Number1460-57-7
PubChem CID92886
IUPAC Nametrans-(1R,2R)-cyclohexane-1,2-diol
Molecular FormulaC6H12O2
Molecular Weight116.16
XLogP0.2
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity62
SMILES
C1CC[C@H]([C@@H](C1)O)O
InChI
InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1
InChIKey
PFURGBBHAOXLIO-PHDIDXHHSA-N
Chemical Structure
2D Structure
2D structure of trans-1,2-Cyclohexanediol
CAS: 1460-57-7
CID: 92886
Formula: C6H12O2
MW: 116.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight116.16
XLogP30.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass116.083729621
Monoisotopic Mass116.083729621
Topological Polar Surface Area40.5 Ų
Heavy Atom Count8
Formal Charge0
Complexity62.9
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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C6930-200trans-Cyclohexane-1,2-diol
HY-W010514RTrans-Cyclohexane-1,2-diol (Standard)
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RG-A263351-01Cyclohexane-1,3-Diol
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TRC-B418325-500MG(+/-)-trans-1,2-Bis(chloroacetamido)cyclohexane
sc-213079(+/-) -trans-1,2-Bis (chloroacetamido) cyclohexane
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