Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA05000108
Common Name3-Methylbutan-1-ol
Systematic Name3-Methylbutan-1-ol
Synonyms-
Exact Mass
88.0888 (neutral)    Calculate m/z:
FormulaC5H12O
CategoryFatty Acyls [FA]
Main ClassFatty alcohols [FA05]
Sub Class-
AbbrevFOH 5:0
PubChem CID31260
KEGG IDC07328
HMDB IDHMDB0006007
CHEBI ID15837
InChIKeyPHTQWCKDNZKARW-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
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SMILES
OCCC(C)C
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MS SpectraView MoNA MS spectra     
StatusActive
CommentsPherobase
Calculated physicochemical properties (?):
 Heavy Atoms6Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
103.85Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP1.31Molar
Refractivity
27.03