Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07010992
Common NamePentyl octanoate
Systematic Namepentyl octanoate
Synonyms-
Exact Mass
214.1933 (neutral)    Calculate m/z:
FormulaC13H26O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
PubChem CID61185
KEGG IDC04780
HMDB IDHMDB0036217
CHEBI ID15720
InChIKeyGJWGZSBNFSBUPX-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C13H26O2/c1-3-5-7-8-9-11-13(14)15-12-10-6-4-2/h3-12H2,1-2H3
SMILESCCCCCCCC(OCCCCC)=O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms15Rings0Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
248.40Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP4.37Molar
Refractivity
64.35