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4-Heptylcyclohexanone

CAT: 0127-OR89616-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR89616-01Size:5 g
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CAS Number
16618-75-0
MDL Number
MFCD25978211
Purity
98%
Smiles
O=C1CCC(CCCCCCC)CC1

Chemical Information

4-Heptylcyclohexan-1-one
CAS Number16618-75-0
PubChem CID13130450
IUPAC Name4-heptylcyclohexan-1-one
Molecular FormulaC13H24O
Molecular Weight196.33
XLogP4.4
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Heavy Atom Count14
Formal Charge0
Complexity153
SMILES
CCCCCCCC1CCC(=O)CC1
InChI
InChI=1S/C13H24O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h12H,2-11H2,1H3
InChIKey
QWHCPRHASHNSDA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Heptylcyclohexan-1-one
CAS: 16618-75-0
CID: 13130450
Formula: C13H24O
MW: 196.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight196.33
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Exact Mass196.182715385
Monoisotopic Mass196.182715385
Topological Polar Surface Area17.1 Ų
Heavy Atom Count14
Formal Charge0
Complexity153
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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