Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07010508
Common Nameoctyl 2-methyl-butanoate
Systematic Nameoctyl 2-methyl-butanoate
SynonymsWE(8:0/4:0(2Me))
Exact Mass
214.1933 (neutral)    Calculate m/z:
FormulaC13H26O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
Alternative ClassesBranched fatty acids[FA0102]
PubChem CID520455
HMDB IDHMDB0036219
InChIKeyBCOJVEMHTBSAOE-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C13H26O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12H,4-11H2,1-3H3
SMILESO=C(C(C)CC)OCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
CommentsPherobase Semiochemicals
Calculated physicochemical properties (?):
 Heavy Atoms15Rings0Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
248.40Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP4.22Molar
Refractivity
64.28