Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Isobutyric Acid

Graphical representations:


View large 3D structure

Molecular Formula: C4H8O2

Natural Isotopic Abundance Mass: 88.10512

Mono-Isotopic Molecular Masses:

  • C12N14: 88.052429501
  • C13N14: 92.0658488522
  • C12N15: 88.052429501
  • C13N15: 92.0658488522

InChI string: InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)

PubChem Compound (CID): 6590
CAS Registry number: 19455-20-0 533-90-4 79-31-2 996-30-5 22228-82-6
Sigma-Aldrich: I1754_SIGMA
ChEBI: CHEBI:16135
HSDB: 5228
ChemIDplus: 000079312
Caswell No.: 503AA
ChemSpider: 13886746
MMDB: 26517.4
EINECS: 201-195-7
NMRShiftDB: 10016777
EPA Pesticide Chemical Code: 101502
CambridgeSoft Corporation: 5081
EPA DSSTox: 1636
DrugBank: DB04305
KEGG Compound ID: C02632
Beilstein Handbook Reference: 4-02-00-00843
NIST Chemistry WebBook: 1130356798
PDB Compound ID: ALQ ISB

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,