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2-Acetyl cyclohexanone

CAT: 0926-FA10212-01Size: 0.05 kgDry Ice: NoHazardous: No
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CAT#:0926-FA10212-01Size:0.05 kg
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CAS Number
874-23-7
MDL Number
MFCD00001633
Smiles
CC (=O) C1CCCCC1=O
Molecular Formula
C8H12O2
Molecular Weight
140.18 g/mol
Controlled
No

Chemical Information

2-Acetylcyclohexanone

structure in first source

CAS Number874-23-7
PubChem CID13400
IUPAC Name2-acetylcyclohexan-1-one
Molecular FormulaC8H12O2
Molecular Weight140.18
XLogP0.9
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity161
SMILES
CC(=O)C1CCCCC1=O
InChI
InChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3
InChIKey
OEKATORRSPXJHE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Acetylcyclohexanone
CAS: 874-23-7
CID: 13400
Formula: C8H12O2
MW: 140.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight140.18
XLogP30.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass140.083729621
Monoisotopic Mass140.083729621
Topological Polar Surface Area34.1 Ų
Heavy Atom Count10
Formal Charge0
Complexity161
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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