BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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P-xylene

Graphical representations:

p-xylene image

View large 3D structure

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.

Atom numbering calculated using ALATIS. Citation: 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, https://www.nature.com/articles/sdata201773