BMRB

Biological Magnetic Resonance Data Bank


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

p-tolualdehyde

Graphical representations:

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

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

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

PubChem Substance (SID):   85165308   10503016   587105
PubChem Compound (CID):   7725
KEGG: Compound ID   C06758
CAS Registry IDs:   104-87-0
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich T35602_ALDRICH   HSDB 5361   ChemIDplus 000104870   ChemSpider 10675518   EINECS 203-246-9   CCRIS 2942   NMRShiftDB 9674   DTP/NCI 2224   NIST 3774970022   ZINC ZINC00896404   UM-BBD c0201   ChemDB 4260600   NIST Chemistry WebBook 3774970022   MMCD cq_03904   MDL MFCD00006954

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.