bmse000834 p-xylene at BMRB

p-xylene

p-xylene; 4-xylene; p-Methyltoluene; 1,4-Dimethylbenzene; 4-methyltoluene; para-xylene; 1,4-xylene; Benzene, 1,4-dimethyl-; p-Xylene; p-dimethylbenzene

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

p-xylene

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.