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Cyclohexane-1,3-dione

CAT: 0127-OR28703-01Size: 100 gDry Ice: NoHazardous: No
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CAT#:0127-OR28703-01Size:100 g
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CAS Number
504-02-9
Synonyms
1,3-Dioxocyclohexane
MDL Number
MFCD00001585
Purity
99%
Smiles
O=C1CCCC(=O)C1
Additionnal Information
Stabilised with 1-3% sodium chloride
Storage Conditions
Store at 2-8°C

Chemical Information

1,3-Cyclohexanedione

Cyclohexane-1,3-dione is a cyclohexanedione carrying oxo substituents at positions 1 and 3. It is a cyclohexanedione and a beta-diketone.

CAS Number504-02-9
PubChem CID10434
IUPAC Namecyclohexane-1,3-dione
Molecular FormulaC6H8O2
Molecular Weight112.13
XLogP0
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity112
SMILES
C1CC(=O)CC(=O)C1
InChI
InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
InChIKey
HJSLFCCWAKVHIW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Cyclohexanedione
CAS: 504-02-9
CID: 10434
Formula: C6H8O2
MW: 112.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight112.13
XLogP30
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass112.052429494
Monoisotopic Mass112.052429494
Topological Polar Surface Area34.1 Ų
Heavy Atom Count8
Formal Charge0
Complexity112
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-W007466Cyclohexane-1,3-dione
057025-011,3-Cyclohexane Dione for Synthesis
HY-W777928-01Cyclohexane-1,3-dione-13C6
HY-W777266-01Cyclohexane-1,3-dione-13C3
267766-01Cyclohexane-1,2-dione
RG-A263350-01Cyclohexane-1,4-Dione
HY-W027690-012-Bromo-cyclohexane-1,3-dione
EAA056732-Acetyl-cyclohexane-1,3-dione
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