Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07010575
Common Name3-Methyl-2-butenyl formate
Systematic Name3-Methyl-2-butenyl formate
SynonymsWE(4:1(2)(3Me)/1:0)
Exact Mass
116.0837 (neutral)    Calculate m/z:
FormulaC6H12O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
Alternative ClassesBranched fatty acids[FA0102]
PubChem CID8052
HMDB IDHMDB0034163
InChIKeyXKYICAQFSCFURC-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3
SMILESO=COCCC(C)C
MS SpectraView MoNA MS spectra     
StatusActive
CommentsPherobase Semiochemicals
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
127.30Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP1.49Molar
Refractivity
31.96