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1-Nitrohexane

CAT: 0127-OR1022840-02Size: 250 mgDry Ice: NoHazardous: No
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CAS Number
646-14-0
Synonyms
1-nitrohexane
Purity
98%
Smiles
CCCCCC[N+](=O)[O-]

Chemical Information

1-Nitrohexane

1-nitrohexane is a primary nitroalkane that is hexane substituted by a nitro group at position 1. It has a role as a human urinary metabolite. It derives from a hydride of a hexane.

CAS Number646-14-0
PubChem CID12589
IUPAC Name1-nitrohexane
Molecular FormulaC6H13NO2
Molecular Weight131.17
XLogP2.7
Topological Polar Surface Area45.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count9
Formal Charge0
Complexity77
SMILES
CCCCCC[N+](=O)[O-]
InChI
InChI=1S/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
InChIKey
FEYJIFXFOHFGCC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Nitrohexane
CAS: 646-14-0
CID: 12589
Formula: C6H13NO2
MW: 131.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight131.17
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass131.094628657
Monoisotopic Mass131.094628657
Topological Polar Surface Area45.8 Ų
Heavy Atom Count9
Formal Charge0
Complexity77.6
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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