Structure Database (LMSD)

Common Name
octane-1,2-diol
Systematic Name
octane-1,2-diol
Synonyms
  • 1,2-Dihydroxyoctane
  • 1,2-Octanediol
  • 1,2-octylene glycol
LM ID
LMFA05000089
Status
Active
Exact Mass
Calculate m/z
146.13068
Formula
Abbrev


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)
AEIJTFQOBWATKX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3
SMILES (Click to copy)
C(CCCCC)C(O)CO

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 164.54
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 1.88
Molar Refractivity 42.85

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Created at
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Updated at
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