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2,6-Dimethylheptane-2,4-diol

CAT: 0127-OR1045204-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1045204-01Size:100 mg
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CAS Number
73264-93-4
MDL Number
MFCD28362046
Purity
95%
Smiles
CC(O)(C)CC(O)CC(C)C

Chemical Information

2,6-Dimethylheptane-2,4-diol
CAS Number73264-93-4
PubChem CID85720213
IUPAC Name2,6-dimethylheptane-2,4-diol
Molecular FormulaC9H20O2
Molecular Weight160.25
XLogP1.6
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count11
Formal Charge0
Complexity108
SMILES
CC(C)CC(CC(C)(C)O)O
InChI
InChI=1S/C9H20O2/c1-7(2)5-8(10)6-9(3,4)11/h7-8,10-11H,5-6H2,1-4H3
InChIKey
ITUSHZAINIWHAL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,6-Dimethylheptane-2,4-diol
CAS: 73264-93-4
CID: 85720213
Formula: C9H20O2
MW: 160.25
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight160.25
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass160.146329876
Monoisotopic Mass160.146329876
Topological Polar Surface Area40.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity108
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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