BMRB

Biological Magnetic Resonance Data Bank


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

1,2-Propanediol

1,2-Propanediol bmse000302 - Data

1,2-Propanediol synonyms

alpha-Propyleneglycol; Propane-1,2-diol; PG 12; Propylene glycol; 1,2-propanediol; Solar Winter BAN; Sirlene; 1,2-Propanediol (8CI,9CI); Sentry Propylene Glycol; Trimethyl glycol; 2-Hydroxypropanol

Wikipedia:

Graphical representations:

1,2-Propanediol

View large 3D structure

Molecular Formula: C3H8O2

Natural Isotopic Abundance Mass: 76.09442

Mono-Isotopic Molecular Masses:

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

InChI string: InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1

PubChem Compound (CID): 1030
CAS Registry number: 4254-16-4 57-55-6 63625-56-9 58858-91-6 190913-75-8 4254-15-3
CCRIS: 5929
DiscoveryGate: 1030
DTP/NCI: 69860
Caswell No.: 713
EPA Pesticide Chemical Code: 068603
LeadScope: LS-1391
BIND: 1273
HSDB: 174
NIST Chemistry WebBook: 3065598978
NIAID: 017550
ChemDB: 4950435
ChemIDplus: 004254153
NIST: 3065598978
ChEBI: CHEBI:16997
EPA DSSTox: 1206
EINECS: 200-338-0
KEGG Compound ID: D00078
Beilstein Handbook Reference: 3-01-00-02142
PDB Compound ID: PGO PGQ PGR

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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)