BMRB

Biological Magnetic Resonance Data Bank


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

Butanol

Graphical representations:

butanol image

View large 3D structure

Molecular Formula: C4 H10 O

Natural Isotopic Abundance Mass: 74.1216

Mono-Isotopic Molecular Masses:

  • C12N14: 74.0731649431
  • C13N14: 78.0865842943
  • C12N15: 74.0731649431
  • C13N15: 78.0865842943

InChI String: InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3

canonical and isomeric SMILES: CCCCO

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
butan-1-ol

PubChem Substance (SID):   85165236   11076503   8144259
PubChem Compound (CID):   263
KEGG: Compound ID   C06142
CAS Registry IDs:   5593-70-4   14254-05-8   71-36-3
PDB Chemical Component   1BO
Miscellaneous Databases and IDs:   Sigma-Aldrich B7906_SIGMA   ChEBI CHEBI:28885   BioCyc BUTANOL   ChemIDplus 014254058   ChemSpider 16234056   BIND 523   MMDB 50995.4   EINECS 238-128-6   NMRShiftDB 10016622   EPA DSSTox 13728   ZINC ZINC01530354   DrugBank DB02145   NIST Chemistry WebBook 4004658857

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