Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA05000113
Common Name3E-Hexen-1-ol
Systematic Name3E-Hexen-1-ol
Synonyms-
Exact Mass
100.0888 (neutral)    Calculate m/z:
FormulaC6H12O
CategoryFatty Acyls [FA]
Main ClassFatty alcohols [FA05]
Sub Class-
PubChem CID5284503
InChIKeyUFLHIIWVXFIJGU-ONEGZZNKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+
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SMILES
OCC/C=C/CC
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MS SpectraView MoNA MS spectra     
StatusActive
CommentsPherobase
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
118.51Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP1.62Molar
Refractivity
31.62