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2-Ethyl-5-methylcyclohexan-1-one

CAT: 0926-REA53093-02Size: 0.5 gDry Ice: NoHazardous: No
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CAT#:0926-REA53093-02Size:0.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
116530-93-9
MDL Number
MFCD24688554
Smiles
CCC1CCC (CC1=O) C
Molecular Formula
C9H16O
Molecular Weight
140.22 g/mol
Controlled
No

Chemical Information

2-Ethyl-5-methylcyclohexan-1-one
CAS Number116530-93-9
PubChem CID21572667
IUPAC Name2-ethyl-5-methylcyclohexan-1-one
Molecular FormulaC9H16O
Molecular Weight140.22
XLogP2.3
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity129
SMILES
CCC1CCC(CC1=O)C
InChI
InChI=1S/C9H16O/c1-3-8-5-4-7(2)6-9(8)10/h7-8H,3-6H2,1-2H3
InChIKey
RVJFCLIBKNVRSI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Ethyl-5-methylcyclohexan-1-one
CAS: 116530-93-9
CID: 21572667
Formula: C9H16O
MW: 140.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight140.22
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass140.120115130
Monoisotopic Mass140.120115130
Topological Polar Surface Area17.1 Ų
Heavy Atom Count10
Formal Charge0
Complexity129
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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