bmse000625 4-methylvaleric acid at BMRB

4-methylvaleric acid

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

Molecular Formula: C6 H12 O2
Natural Isotopic Abundance Mass: 116.15828
Mono-Isotopic Molecular Masses: C12N14: 116.0837296294; C13N14: 122.1038586562; C12N15: 116.0837296294; C13N15: 122.1038586562

4-methylvaleric acid

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

canonical and isomeric SMILES:
CC(C)CCC(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
4-methylpentanoic acid

PUBCHEM iupac TRADITIONAL NAME
4-methylvaleric acid

PubChem Substance (SID):   111677768   70514   49655255
PubChem Compound (CID):   12587
KEGG: Compound ID   n/a
CAS Registry IDs:   646-07-1
PDB Chemical Component   4MV
Miscellaneous Databases and IDs:   Sigma-Aldrich 277827_ALDRICH   MMDB 63013.5   DTP/NCI 4126   MMCD cq_10747   MDL MFCD00002803

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.