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-xylene

Graphical representations:

p-xylene image

Molecular Formula: C8 H10

Natural Isotopic Abundance Mass: 106.165

Mono-Isotopic Molecular Masses:

  • C12N14: 106.078250321
  • C13N14: 114.1050890234
  • C12N15: 106.078250321
  • C13N15: 114.1050890234

InCHi String: InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3

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

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
1,4-xylene

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
p-xylene

PUBCHEM iupac SYSTEMATIC NAME
1,4-dimethylbenzene

PubChem Substance (SID):   126596874   24890187   48415060
PubChem Compound (CID):   7809
KEGG: Compound ID   C06756
CAS Registry IDs:   106-42-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 106-42-3   MMCD cq_03902   MDL number MFCD00008556   EC Number 203-396-5   Sigma-Aldrich 95682_FLUKA   EPA DSSTox 33944   ChEBI CHEBI:27417   ZINC ZINC00968254   ChEMBL CHEMBL31561   ChemSpider 13887845   NMRShiftDB 10008610   NIST Chemistry WebBook 2368256819

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.