4-methylvaleric Acid

4_methylvaleric_acid synonyms

4-Methylpentanoic acid; Isohexanoic acid, mixed isomers; 4-Methylvaleric acid; Valeric acid, 4-methyl-; Isobutylacetic acid; Isohexanoic acid; Pentanoic acid, 4-methyl-; 4,4-Dimethylbutanoic acid; Isocaproic acid


Graphical representations:


View large 3D structure

Molecular Formula: C6H12O2

Natural Isotopic Abundance Mass: 116.15828

Mono-Isotopic Molecular Masses:

  • C12N14: 116.0837296294
  • C13N14: 122.1038586562
  • C12N15: 116.0837296294
  • C13N15: 122.1038586562

InChI string: InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

PubChem Compound (CID): 12587
CAS Registry number: 646-07-1
Sigma-Aldrich: 277827_ALDRICH
MMDB: 63013.5
DTP/NCI: 4126
MMCD: cq_10747
MDL: MFCD00002803
PDB Compound ID: 4MV

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)