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2-Methylcyclohexanone

CAT: 0926-AAA58360Size: 50 gDry Ice: NoHazardous: No
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CAT#:0926-AAA58360Size:50 g
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CAS Number
583-60-8
MDL Number
MFCD00001635
Smiles
CC1CCCCC1=O
Molecular Formula
C7H12O
Molecular Weight
112.17 g/mol
Controlled
No

Chemical Information

2-Methylcyclohexanone

2-methylcyclohexanone is a member of the class of cyclohexanones that is cyclohexanone substituted by a methyl group at position 2. It has a role as a flavouring agent and a plant metabolite.

CAS Number583-60-8
PubChem CID11419
IUPAC Name2-methylcyclohexan-1-one
Molecular FormulaC7H12O
Molecular Weight112.17
XLogP1.5
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity96
SMILES
CC1CCCCC1=O
InChI
InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
InChIKey
LFSAPCRASZRSKS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Methylcyclohexanone
CAS: 583-60-8
CID: 11419
Formula: C7H12O
MW: 112.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight112.17
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass112.088815002
Monoisotopic Mass112.088815002
Topological Polar Surface Area17.1 Ų
Heavy Atom Count8
Formal Charge0
Complexity96.6
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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