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4-Methylcyclohexanone

CAT: 0572-TRC-M294885-25GSize: 25 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-M294885-25GSize:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
589-92-4
Synonyms
4-Methylcyclohexanone; 4-Methyl-1-cyclohexanone; NSC 3816
Hazard Statement
Flammable liquid and vapour; UN number: UN2297; Packing Group: III
Smiles
CC1CCC(=O)CC1
Molecular Formula
C7 H12 O
Molecular Weight
112.17
InChI
InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3
Additionnal Information
IUPAC name: 4-methylcyclohexan-1-one
Shipping Conditions
Room Temperature

Chemical Information

4-Methylcyclohexanone

4-methylcyclohexanone is a member of the class of cyclohexanones that is cyclohexanone substituted by a methyl group at position 4. It has a role as a flavouring agent and a plant metabolite.

CAS Number589-92-4
PubChem CID11525
IUPAC Name4-methylcyclohexan-1-one
Molecular FormulaC7H12O
Molecular Weight112.17
XLogP1.4
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity86
SMILES
CC1CCC(=O)CC1
InChI
InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3
InChIKey
VGVHNLRUAMRIEW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methylcyclohexanone
CAS: 589-92-4
CID: 11525
Formula: C7H12O
MW: 112.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight112.17
XLogP31.4
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
Complexity86.6
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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