BMRB

Biological Magnetic Resonance Data Bank


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

1,3-Propanediol

Graphical representations:

1,3-Propanediol image

Molecular Formula: C3 H8 O2

Natural Isotopic Abundance Mass: 76.09442

Mono-Isotopic Molecular Masses:

  • C12N14: 76.052429501
  • C13N14: 79.0624940144
  • C12N15: 76.052429501
  • C13N15: 79.0624940144

InCHi String:

canonical and isomeric SMILES: C(CO)CO

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
propane-1,3-diol

PubChem Substance (SID):   85165106   153726
PubChem Compound (CID):   10442
KEGG: Compound ID   n/a
CAS Registry IDs:   504-63-2   757125-93-2
PDB Chemical Component   HPG   PDO
Miscellaneous Databases and IDs:   ChemIDplus 000504632   EINECS 207-997-3   Beilstein Handbook Reference 4-01-00-02493

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.