BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Butyraldehyde

Graphical representations:

Butyraldehyde image

View large 3D structure

Molecular Formula: C4 H8 O

Natural Isotopic Abundance Mass: 72.10572

Mono-Isotopic Molecular Masses:

  • C12N14: 72.0575148789
  • C13N14: 76.0709342301
  • C12N15: 72.0575148789
  • C13N15: 76.0709342301

InChI String: InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3

canonical and isomeric SMILES: CCCC=O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
butanal

PUBCHEM iupac TRADITIONAL NAME
butyraldehyde

PubChem Substance (SID):   144080973   3288060   588068
PubChem Compound (CID):   261
KEGG: Compound ID   C01412
CAS Registry IDs:   123-72-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 123-72-8   MMCD cq_00935   Sigma-Aldrich 20710_FLUKA   ChEBI CHEBI:15743   BioCyc BUTANAL   ZINC ZINC01529195   ChemSpider 256   BIND 525   NMRShiftDB 10008865   NIST 3413005147

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