bmse000526 o-xylene at BMRB

o-xylene

o-xylol; 2-Xylene; 2-xylene; Xylene, o-; Benzene, o-dimethyl-; benzene, 1,2-dimethyl-; o-Methyltoluene; o-dimethylbenzene; o-Dimethylbenzene; 1,2-Dimethylbenzene; 3,4-Xylene

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

o-xylene

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

canonical and isomeric SMILES:
CC1=CC=CC=C1C

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
1,2-dimethylbenzene

PubChem Substance (SID):   85165307   10370954   587758
PubChem Compound (CID):   7237
KEGG: Compound ID   C07212
CAS Registry IDs:   68411-84-7   95-47-6   1330-20-7
PDB Chemical Component   OXE
Miscellaneous Databases and IDs:   Sigma-Aldrich 335649_ALDRICH   ChEBI CHEBI:28063   HSDB 134   ChemIDplus 068411847   ChemSpider 19158537   MMDB 54998.5   EINECS 202-422-2   CCRIS 905   NMRShiftDB 10008608   DTP/NCI 60920   NIST 2487910496   EPA DSSTox 33834   UM-BBD c0248   ChemDB 3969468   NCGC NCGC00091662-02   NIST Chemistry WebBook 2487910496   MMCD cq_04248   MDL MFCD00008519

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.