Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07010963
Common NameMethyl nonanoate
Systematic Namemethyl nonanoate
Synonyms-
Exact Mass
172.1463 (neutral)    Calculate m/z:
FormulaC10H20O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
PubChem CID15606
HMDB IDHMDB0031264
CHEBI ID44499
InChIKeyIJXHLVMUNBOGRR-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3
Click to highlight InChI
SMILES
CCCCCCCCC(OC)=O
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings0Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
196.50Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP2.91Molar
Refractivity
50.01