Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01020181
Common NameIsovaleric acid (W)
Systematic Name3-methyl-butanoic acid
SynonymsIsovalerianic acid; Delphinic acid; Isopentanoic acid; Isopropylacetic acid
Exact Mass
102.0681 (neutral)    Calculate m/z:
FormulaC5H10O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
LIPIDBANK IDDFA0226
PubChem CID10430
KEGG IDC08262
HMDB IDHMDB0000718
CHEBI ID28484
PlantFA ID10197
InChIKeyGWYFCOCPABKNJV-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
SMILESCC(C)CC(=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
110.00Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.12Molar
Refractivity
27.09