Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01020075
Common Name3-methyl valeric acid
Systematic Name3-methyl-pentanoic acid
Synonyms-
Exact Mass
116.0837 (neutral)    Calculate m/z:
FormulaC6H12O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
LIPIDBANK IDDFA7043
PubChem CID7755
HMDB IDHMDB0033774
InChIKeyIGIDLTISMCAULB-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
SMILESCCC(C)CC(=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
127.30Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.51Molar
Refractivity
31.71