Structure Database (LMSD)

Common Name
hexane
Systematic Name
hexane
Synonyms
  • n-Hexane
LM ID
LMFA11000007
Formula
C6H14
Exact Mass
Calculate m/z
86.10955
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Hydrocarbons [FA11]

String Representations

InChiKey (Click to copy)
VLKZOEOYAKHREP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
SMILES (Click to copy)
CCCCCC

Other Databases

Wikipedia
hexane
KEGG ID
C11271
HMDB ID
HMDB0029600
CHEBI ID
29021
PubChem CID
8058
PDB ID
HEX

Calculated Physicochemical Properties

Heavy Atoms 6
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 112.36
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 2.59
Molar Refractivity 29.82

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Created at
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Updated at
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