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:


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Molecular Formula: C10H14

Natural Isotopic Abundance Mass: 134.21816

Mono-Isotopic Molecular Masses:

  • C12N14: 134.1095504494
  • C13N14: 144.1430988274
  • C12N15: 134.1095504494
  • C13N15: 144.1430988274

InChI string: InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3

EINECS: 202-796-7
PubChem Compound (CID): 7463
CAS Registry number: 99-87-6 4939-75-7
Sigma-Aldrich: C121452_ALDRICH
ChEBI: CHEBI:28768
EPA DSSTox: 41534
LipidMAPS: LMPR01020045
HSDB: 5128
ChemIDplus: 004939757
UM-BBD: c0375
ChemSpider: 11627812
KEGG Compound ID: C06575
NMRShiftDB: 10008802
NIAID: 032323
DTP/NCI: 4162
NIST Chemistry WebBook: 3667213967
MMCD: cq_03754
MDL: MFCD00008893

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,