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-hydroxy-2-methyl-4-pyrone

Graphical representations:

3-hydroxy-2-methyl-4-pyrone image

Molecular Formula: C6 H6 O3

Natural Isotopic Abundance Mass: 126.11004

Mono-Isotopic Molecular Masses:

  • C12N14: 126.0316940589
  • C13N14: 132.0518230857
  • C12N15: 126.0316940589
  • C13N15: 132.0518230857

InCHi String:

canonical and isomeric SMILES: CC1=C(C(=O)C=CO1)O

PUBCHEM iupac NAME
3-hydroxy-2-methylpyran-4-one

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
3-hydroxy-2-methyl-pyran-4-one

PUBCHEM iupac CAS NAME
3-hydroxy-2-methyl-4-pyranone

PubChem Substance (SID):   85165319   474650   17388942
PubChem Compound (CID):   8369
KEGG: Compound ID   C11918
CAS Registry IDs:   118-71-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich H43407_ALDRICH   ChemIDplus 000118718   ChemSpider 8066   EINECS 204-271-8   CCRIS 3467   NIAID 009883   DTP/NCI 2829   EPA DSSTox 33620   ZINC ZINC00164488   NIH Clinical Collection SAM001246871   NCGC NCGC00178231-01   ChemDB 4556402   Beilstein Handbook Reference 5-18-01-00114   NIST Chemistry WebBook 2686801915   MMCD cq_08492   MDL MFCD00006578

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.