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6-Chlorohexan-3-one

CAT: 0926-NBA61417-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-NBA61417-01Size:50 mg
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CAS Number
38614-17-4
MDL Number
MFCD19231988
Smiles
CCC (=O) CCCCl
Molecular Formula
C6H11ClO
Molecular Weight
134.6 g/mol
Controlled
No

Chemical Information

6-Chlorohexan-3-one
CAS Number38614-17-4
PubChem CID13091619
IUPAC Name6-chlorohexan-3-one
Molecular FormulaC6H11ClO
Molecular Weight134.60
XLogP1.3
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Heavy Atom Count8
Formal Charge0
Complexity70
SMILES
CCC(=O)CCCCl
InChI
InChI=1S/C6H11ClO/c1-2-6(8)4-3-5-7/h2-5H2,1H3
InChIKey
AOBIDPSDYVJCOT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Chlorohexan-3-one
CAS: 38614-17-4
CID: 13091619
Formula: C6H11ClO
MW: 134.60
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight134.60
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass134.0498427
Monoisotopic Mass134.0498427
Topological Polar Surface Area17.1 Ų
Heavy Atom Count8
Formal Charge0
Complexity70.9
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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