Biological Magnetic Resonance Data Bank

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


Graphical representations:


View large 3D structure

Molecular Formula: C10H12

Natural Isotopic Abundance Mass: 132.20228

Mono-Isotopic Molecular Masses:

  • C12N14: 132.0939003852
  • C13N14: 142.1274487632
  • C12N15: 132.0939003852
  • C13N15: 142.1274487632

InChI string: InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2

CAS Registry number: 119-64-2 68412-24-8
ChEBI: CHEBI:35008
ChemBank: NCIOpen2_000650
ChemDB: 5180130
ChemIDplus: 068412248
ChemSpider: 11350928
Comparative Toxicogenomics Database: C095210
DTP/NCI: 77451
EINECS: 270-178-4
EPA DSSTox: 34040
KEGG Compound ID: C14114
MDL: MFCD00001733
MMCD: cq_09958
NCGC: NCGC00091744-01
NIST Chemistry WebBook: 1013512868
NMRShiftDB: 10016526
PubChem Compound (CID): 8404
Sigma-Aldrich: 95462_FLUKA
UM-BBD: c0986

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,