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): 12587CAS 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)