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2,5-Dimethylcyclohexanone

CAT: 0127-OR1024680-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR1024680-01Size:1 g
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CAS Number
932-51-4
Synonyms
2,5-dimethylcyclohexan-1-one
Purity
99%, mixture of isomers
Smiles
CC1CCC(C(=O)C1)C

Chemical Information

2,5-Dimethylcyclohexan-1-one

2,5-Dimethylcyclohexanone is a cyclic ketone.

CAS Number932-51-4
PubChem CID523055
IUPAC Name2,5-dimethylcyclohexan-1-one
Molecular FormulaC8H14O
Molecular Weight126.20
XLogP1.9
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity118
SMILES
CC1CCC(C(=O)C1)C
InChI
InChI=1S/C8H14O/c1-6-3-4-7(2)8(9)5-6/h6-7H,3-5H2,1-2H3
InChIKey
LUGFNAYTNQMMMY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,5-Dimethylcyclohexan-1-one
CAS: 932-51-4
CID: 523055
Formula: C8H14O
MW: 126.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight126.20
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass126.104465066
Monoisotopic Mass126.104465066
Topological Polar Surface Area17.1 Ų
Heavy Atom Count9
Formal Charge0
Complexity118
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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419347-012,2-Dimethylcyclohexanone
sc-4855433,5-Dimethylcyclohexanone
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sc-485504(S) - (+) -3-Hydroxy-2,2-dimethylcyclohexanone
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