Structure Database (LMSD)

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


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

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
PDB ID

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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Updated at
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