bmse000303 1,3-Propanediol at BMRB

1,3-Propanediol

1,3-PROPANEDIOL; beta-Propylene glycol; 1,3-Propylene glycol; 1,3-Dihydroxypropane; 2-Deoxyglycerol; 2-(Hydroxymethyl)ethanol; PG; omega-Propanediol; Trimethylene glycol; 1,3-Propylenediol

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

1,3-Propanediol

InCHi String:
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2

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.