BMRB

Biological Magnetic Resonance Data Bank


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

3-butyn-1-ol

Graphical representations:

3-butyn-1-ol image

Molecular Formula: C4 H6 O

Natural Isotopic Abundance Mass: 70.08984

Mono-Isotopic Molecular Masses:

  • C12N14: 70.0418648147
  • C13N14: 74.0552841659
  • C12N15: 70.0418648147
  • C13N15: 74.0552841659

InCHi String: InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2

canonical and isomeric SMILES: C#CCCO

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
but-3-yn-1-ol

PubChem Substance (SID):   85165158   12080346   38223314
PubChem Compound (CID):   13566
KEGG: Compound ID   C06146
CAS Registry IDs:   927-74-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 19195_FLUKA   EPA DSSTox 2136   ZINC ZINC01700120   ChemIDplus 000927742   ChemSpider 13673314   EINECS 213-161-9   NMRShiftDB 10016652   Beilstein Handbook Reference 4-01-00-02219   DTP/NCI 9708   NIST Chemistry WebBook 388336946   MMCD cq_03454   MDL MFCD00002955

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.