BMRB

Biological Magnetic Resonance Data Bank


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

2-methylnaphthalene

Graphical representations:

2-methylnaphthalene image

Molecular Formula: C11 H10

Natural Isotopic Abundance Mass: 142.1971

Mono-Isotopic Molecular Masses:

  • C12N14: 142.078250321
  • C13N14: 153.1151535368
  • C12N15: 142.078250321
  • C13N15: 153.1151535368

InCHi String: InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3

canonical and isomeric SMILES: CC1=CC2=CC=CC=C2C=C1

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

PubChem Substance (SID):   85165318   588185   17389820
PubChem Compound (CID):   7055
KEGG: Compound ID   C14098
CAS Registry IDs:   91-57-6
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 67890_FLUKA   ChEBI CHEBI:50720   EPA DSSTox 32971   HSDB 5274   ChemIDplus 000091576   UM-BBD c0699   ChemSpider 10697965   EINECS 202-078-3   NMRShiftDB 10008957   ChemDB 5041156   NCGC NCGC00091415-01   DTP/NCI 3575   Comparative Toxicogenomics Database C027384   NIST Chemistry WebBook 2398419765   MMCD cq_09942   MDL MFCD00004118

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.