Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07010566
Common Name2-Methylpropyl 2-methylpropionate
Systematic Name2-Methylpropyl 2-methylpropionate
SynonymsWE(3:0(2Me)/3:0(2Me))
Exact Mass
144.1150 (neutral)    Calculate m/z:
FormulaC8H16O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
Alternative ClassesBranched fatty acids[FA0102]
PubChem CID7351
HMDB IDHMDB0040252
InChIKeyRXGUIWHIADMCFC-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3
SMILESO=C(C(C)C)OCC(C)C
MS SpectraView MoNA MS spectra     
StatusActive
CommentsPherobase Semiochemicals
Calculated physicochemical properties (?):
 Heavy Atoms10Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
161.90Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP2.13Molar
Refractivity
41.12