Structure Database (LMSD)

Common Name
octane
Systematic Name
octane
Synonyms
  • n-Octane
LM ID
LMFA11000002
Status
Active
Exact Mass
Calculate m/z
114.14085
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class

String Representations

InChiKey (Click to copy)
TVMXDCGIABBOFY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
SMILES (Click to copy)
C(CCC)CCCC

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 146.96
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 3.37
Molar Refractivity 39.05

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Created at
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Updated at
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