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

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.