BMRB

Biological Magnetic Resonance Data Bank


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

o-tolualdehyde

Graphical representations:

o-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/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3

canonical and isomeric SMILES: CC1=CC=CC=C1C=O

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

PubChem Substance (SID):   85165336   14709191   12055759
PubChem Compound (CID):   10722
KEGG: Compound ID   C07214
CAS Registry IDs:   529-20-4
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 117552_ALDRICH   EPA DSSTox 33829   ZINC ZINC00896726   UM-BBD c0250   ChemSpider 11206031   NMRShiftDB 10024887   NCGC NCGC00091709-01   MMCD cq_04250   MDL MFCD00003338

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.