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3-hydroxy-2-methyl-4-pyrone
3-hydroxy-2-methyl-4-pyrone synonyms
Larixinic acid; MALTOL; 3-Hydroxy-2-methyl-gamma-pyrone; Vetol; Maltol; Larixic acid; 2-Methylpyromeconic acid; 2-Methyl pyromeconic acid; 3-Hydroxy-2-methyl-4-pyrone; 2-Methyl-3-oxy-gamma-pyrone; 3-Hydroxy-2-methyl-4H-pyran-4-one
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: InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
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 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.
Atom numbering calculated using ALATIS. Citation: 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