1,3-xylene (CHEM055741)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-11-21 20:29:52 UTC
Update Date2016-11-21 20:29:52 UTC
Accession NumberCHEM055741
Identification
Common Name1,3-xylene
ClassSmall Molecule
DescriptionA xylene carrying methyl groups at positions 1 and 3.
Contaminant Sources
  • Sludge Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,3-DimethylbenzeneChEBI
1,3-DimethylbenzolChEBI
1,3-XyleneChEBI
3-XyleneChEBI
m-DimethylbenzeneChEBI
m-MethyltolueneChEBI
m-XylolChEBI
Meta-xyleneChEBI
Chemical FormulaC8H10
Average Molecular Mass106.165 g/mol
Monoisotopic Mass106.078 g/mol
CAS Registry NumberNot Available
IUPAC Name1,3-xylene
Traditional NameM-xylene
SMILESCC1=CC(C)=CC=C1
InChI IdentifierInChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
InChI KeyIVSZLXZYQVIEFR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassXylenes
Direct Parentm-Xylenes
Alternative Parents
Substituents
  • M-xylene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP3.15ALOGPS
logP3ChemAxon
logS-2.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.14 m³·mol⁻¹ChemAxon
Polarizability13.09 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9400000000-2f01cb2d1d9a3cb2c00aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9400000000-df0f65246037f2bfb507Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0a4i-0900000000-2370bbe07a9d5e20584fSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9400000000-2f01cb2d1d9a3cb2c00aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9400000000-df0f65246037f2bfb507Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0a4i-0900000000-2370bbe07a9d5e20584fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-5900000000-8bb4470d1d34c4bdbba9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-1408ea7794c1dd42097eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-a18170561f3e5d8b9f5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9500000000-7f307619895b31097120Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-51ad3e28bd0c6572b441Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-51ad3e28bd0c6572b441Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4900000000-1f1973b947c3c42a28b6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2900000000-b1f1a68d446da42d7ad6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-9100000000-fc29268619d061ae3611Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-da7286fba0f1ecc72e96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-861947f0491f909a2588Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-861947f0491f909a2588Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1900000000-d421ee990836412c0901Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9300000000-1d9e623f1ed39f29c5b6Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0059810
FooDB IDFDB005816
Phenol Explorer IDNot Available
KNApSAcK IDC00035778
BiGG IDNot Available
BioCyc IDMETA-XYLENE
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkM-xylene
Chemspider ID7641
ChEBI ID28488
PubChem Compound ID7929
Kegg Compound IDC07208
YMDB IDYMDB16043
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=14755610
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22360283
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24389912
4. Wang DL, Chen CL, Zhao C, Gao J, Kong DY, You H, Brugger J: [The solution of nonlinear function of ion mobility based on FAIMS spectrum peak position]. Guang Pu Xue Yu Guang Pu Fen Xi. 2012 Aug;32(8):2050-5.