Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01010009
Common NamePelargonic acid (W)
Systematic Namenonanoic acid
SynonymsNonylic acid; C9:0; Nonoic acid
Exact Mass
158.1307 (neutral)    Calculate m/z:
FormulaC9H18O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassStraight chain fatty acids [FA0101]
LIPIDBANK IDDFA0009
PubChem CID8158
KEGG IDC01601
HMDB IDHMDB0000847
CHEBI ID29019
PlantFA ID10018
InChIKeyFBUKVWPVBMHYJY-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
SMILESC(CCCCCCC(=O)O)C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms11Rings0Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
179.20Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP2.82Molar
Refractivity
45.63