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-Methylsalicylaldehyde

Graphical representations:

3-Methylsalicylaldehyde image

Molecular Formula: C8 H8 O2

Natural Isotopic Abundance Mass: 136.14792

Mono-Isotopic Molecular Masses:

  • C12N14: 136.052429501
  • C13N14: 144.0792682034
  • C12N15: 136.052429501
  • C13N15: 144.0792682034

InCHi String: InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3

canonical and isomeric SMILES: CC1=CC=CC(=C1O)C=O

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
2-hydroxy-3-methylbenzaldehyde

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
2-hydroxy-3-methyl-benzaldehyde

PUBCHEM iupac SYSTEMATIC NAME
3-methyl-2-oxidanyl-benzaldehyde

PubChem Substance (SID):   126596883   24868130   8001626
PubChem Compound (CID):   522777
KEGG: Compound ID   C14087
CAS Registry IDs:   824-42-0
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 824-42-0   MMCD cq_09931   Beilstein Registry Number 1099377   MDL number MFCD00040798   Sigma-Aldrich 444553_ALDRICH   ChEBI CHEBI:20110   ZINC ZINC02390003   UM-BBD c0718   NMRShiftDB 20039698

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.