Record Information
Version1.0
Creation date2010-04-08 22:06:51 UTC
Update date2020-09-17 15:35:39 UTC
Primary IDFDB005820
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,4-Dimethylbenzene
Descriptionp-Xylene, also known as para-xylene or p-methyltoluene, compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene which is substituted by a variable number of methyl groups in different positions. As such, p-xylene is a monocyclic benzene carrying two methyl groups at positions 1 and 4. p-Xylene occurs naturally in petroleum and coal tar. It is a constitutional isomer of m-xylene and o-xylene, the mixture being called xylene or xylenes. It is emitted by most combustion sources, including automobile exhaust and tobacco smoke. p-Xylene is a colorless, slightly oily flammable liquid. p-Xylene has been detected, but not quantified in, several different foods, such as pepper (C. annuum), green bell peppers, parsley, yellow bell peppers, and red bell peppers. This could make p-xylene a potential biomarker for the consumption of these foods. p-Xylene is a potentially toxic compound. Inhaling p-xylene can cause dizziness, headache, drowsiness, and nausea. If p-xylene is ingested one's mouth should be rinsed, and vomiting should not be induced. p-Xylene can cause issues with the central nervous system and if swallowed could cause chemical pneumonitis when breathed into the lungs. It is a component in the production of terephthalic acid for polyesters such as polyethylene terephthalate (generally known as PET).
CAS Number106-42-3
Structure
Thumb
Synonyms
SynonymSource
1,4-DimethylbenzeneChEBI
1,4-DimethylbenzolChEBI
4-MethyltolueneChEBI
4-XyleneChEBI
p-DimethylbenzeneChEBI
p-MethyltolueneChEBI
p-XylolChEBI
PARA-xyleneChEBI
1,4-XyleneHMDB
ParaxyleneHMDB
1, 4-Xylenebiospider
1,4-dimethyl-benzene ( p-xylene)biospider
Benzene, 1,4-dimethyl-biospider
Benzene, p-dimethyl-biospider
Chromarbiospider
P-dimethylbenzenebiospider
p-Xylene [UN1307] [Flammable liquid]biospider
p-XYLENE- D10biospider
P-xylolbiospider
Para-xylenebiospider
PXYbiospider
Scintillarbiospider
Xylene, p-biospider
Xylene, p-isomerbiospider
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
Polarizability13.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H10
IUPAC name1,4-xylene
InChI IdentifierInChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
InChI KeyURLKBWYHVLBVBO-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=C(C)C=C1
Average Molecular Weight106.165
Monoisotopic Molecular Weight106.07825032
Classification
Description Belongs to the class of organic compounds known as p-xylenes. These are aromatic compounds that contain a p-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassXylenes
Direct Parentp-Xylenes
Alternative Parents
Substituents
  • P-xylene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Source:

Route of exposure:

Biological location:

Process

Naturally occurring process:

Role

Environmental role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point13.25 oC
Boiling PointNot Available
Experimental Water Solubility0.162 mg/mL at 25 oCSANEMASA,I et al. (1982)
Experimental logP3.15HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-052f-9500000000-313b5b919e2804de352eSpectrum
GC-MS1,4-Dimethylbenzene, non-derivatized, GC-MS Spectrumsplash10-052f-9400000000-4b2097f841009fc7a1f9Spectrum
GC-MS1,4-Dimethylbenzene, non-derivatized, GC-MS Spectrumsplash10-052f-9400000000-58e5d57804187b27c6c5Spectrum
GC-MS1,4-Dimethylbenzene, non-derivatized, GC-MS Spectrumsplash10-0a4i-0900000000-3bf7450495bd2c1b9ae3Spectrum
GC-MS1,4-Dimethylbenzene, non-derivatized, GC-MS Spectrumsplash10-052f-9400000000-4b2097f841009fc7a1f9Spectrum
GC-MS1,4-Dimethylbenzene, non-derivatized, GC-MS Spectrumsplash10-052f-9400000000-58e5d57804187b27c6c5Spectrum
GC-MS1,4-Dimethylbenzene, non-derivatized, GC-MS Spectrumsplash10-0a4i-0900000000-3bf7450495bd2c1b9ae3Spectrum
Predicted GC-MS1,4-Dimethylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-4900000000-1ec9768719ddef2a0c60Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-4772806c99a8f48026deSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-8925e888b29ad16f979bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdi-9300000000-cad6676e80b49deb4ca3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-987fa9bb840efccd55d2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-987fa9bb840efccd55d2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4900000000-5f8059855d9428f65159Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke ID1-4-DIMETHYLBENZENE|P-XYLENE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).