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3-Methyl-2-cyclohexen-1-one

CAT: 0013-GTR19254598-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19254598-01Size:50 mg
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Description
3-Methyl-2-cyclohexen-1-one is an unsaturated cyclic ketone widely used in biochemical experiments and drug synthesis research.
CAS Number
1193-18-6
Purity
99.81% (May vary between batches)
Smiles
O=C1C=C (C) CCC1
Molecular Formula
C7H10O
Molecular Weight
110.15
Storage Conditions
Pure form: -20°C for 3 years | In solvent: -80°C for 1 year
Notes
For research use only.

Chemical Information

3-Methyl-2-cyclohexen-1-one

3-Methyl-2-cyclohexen-1-one is a cyclic olefin.

CAS Number1193-18-6
PubChem CID14511
IUPAC Name3-methylcyclohex-2-en-1-one
Molecular FormulaC7H10O
Molecular Weight110.15
XLogP0.8
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity133
SMILES
CC1=CC(=O)CCC1
InChI
InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3
InChIKey
IITQJMYAYSNIMI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Methyl-2-cyclohexen-1-one
CAS: 1193-18-6
CID: 14511
Formula: C7H10O
MW: 110.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight110.15
XLogP30.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass110.073164938
Monoisotopic Mass110.073164938
Topological Polar Surface Area17.1 Ų
Heavy Atom Count8
Formal Charge0
Complexity133
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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