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5-Methyl-3-oxohexanenitrile

CAT: 0127-OR1072868-04Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR1072868-04Size:5 g
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CAS Number
64373-43-9
MDL Number
MFCD01960834
Purity
95%
Smiles
CC(C)CC(CC#N)=O

Chemical Information

5-Methyl-3-oxohexanenitrile
CAS Number64373-43-9
PubChem CID3032223
IUPAC Name5-methyl-3-oxohexanenitrile
Molecular FormulaC7H11NO
Molecular Weight125.17
XLogP1.1
Topological Polar Surface Area40.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count9
Formal Charge0
Complexity140
SMILES
CC(C)CC(=O)CC#N
InChI
InChI=1S/C7H11NO/c1-6(2)5-7(9)3-4-8/h6H,3,5H2,1-2H3
InChIKey
MWTCJTAGNBZWSO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Methyl-3-oxohexanenitrile
CAS: 64373-43-9
CID: 3032223
Formula: C7H11NO
MW: 125.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight125.17
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass125.084063974
Monoisotopic Mass125.084063974
Topological Polar Surface Area40.9 Ų
Heavy Atom Count9
Formal Charge0
Complexity140
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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