BMRB

Biological Magnetic Resonance Data Bank


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

m-tolualdehyde

Graphical representations:

m-tolualdehyde image

Molecular Formula: C8 H8 O

Natural Isotopic Abundance Mass: 120.14852

Mono-Isotopic Molecular Masses:

  • C12N14: 120.0575148789
  • C13N14: 128.0843535813
  • C12N15: 120.0575148789
  • C13N15: 128.0843535813

InCHi String: InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3

canonical and isomeric SMILES: CC1=CC=CC(=C1)C=O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
3-methylbenzaldehyde

PubChem Substance (SID):   85165332   593968   4917687
PubChem Compound (CID):   12105
KEGG: Compound ID   T35505_ALDRICH
CAS Registry IDs:   620-23-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich T35505_ALDRICH   ChemBank NCIOpen2_001577   ChemSpider 10667802   NMRShiftDB 10024882   ZINC ZINC00896722   UM-BBD c0242   ChemDB 4115536   NIST Chemistry WebBook 1652019946   MMCD cq_04245   MDL MFCD00003374

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.