Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07010961
Common NameMethyl heptanoate
Systematic Namemethyl heptanoate
Synonyms-
Exact Mass
144.1150 (neutral)    Calculate m/z:
FormulaC8H16O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
PubChem CID7826
HMDB IDHMDB0031478
CHEBI ID88620
InChIKeyXNCNNDVCAUWAIT-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3
Click to highlight InChI
SMILES
COC(=O)CCCCCC
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms10Rings0Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
161.90Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP2.13Molar
Refractivity
40.78