Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Butyric 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/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)

PubChem Compound (CID): 264
CAS Registry number: 156-54-7 107-92-6
Sigma-Aldrich: B103500_ALDRICH
ChEBI: CHEBI:30772
ChemBank: NCIMech_000707
HSDB: 940
ChemIDplus: 000107926
ChemSpider: 13875670
MMDB: 52905.5
EINECS: 203-532-3
CCRIS: 6552
NMRShiftDB: 10008029
DTP/NCI: 174280
EPA DSSTox: 1515
CambridgeSoft Corporation: 1204
LipidMAPS: LMFA01010004
DrugBank: DB03568
KEGG Compound ID: C00246
Beilstein Handbook Reference: 4-02-00-00779
NIST Chemistry WebBook: 2589720300
PDB Compound ID: BUA

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,