BMRB

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:

Butyric acid image

View large 3D structure

Molecular Formula: C4 H8 O2

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)

canonical and isomeric SMILES: CCCC(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
butanoic acid

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
butyric acid

PubChem Substance (SID):   85165194   151005   3545
PubChem Compound (CID):   264
KEGG: Compound ID   C00246
CAS Registry IDs:   156-54-7   107-92-6
PDB Chemical Component   BUA
Miscellaneous Databases and IDs:   Sigma-Aldrich B103500_ALDRICH   ChEBI CHEBI:30772   ChemBank NCIMech_000707   HSDB 940   BioCyc BUTYRIC_ACID   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   SMID BUA   Beilstein Handbook Reference 4-02-00-00779   NIST Chemistry WebBook 2589720300

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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