Record Information
Version1.0
Creation date2010-04-08 22:07:44 UTC
Update date2020-09-17 15:36:21 UTC
Primary IDFDB007705
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameXylene
DescriptionXylenes are aromatic compounds that contain a benzene ring carrying two methyl groups at different positions (o-, m-, p-). Xylene is possibly neutral. In the plant kingdom xylene is found, on average, in the highest concentration in black walnuts. It has also 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. Exposure to xylene can occur via inhalation, ingestion, eye or skin contact. It is primarily metabolized in the liver by oxidation of a methyl group and conjugation with glycine to yield methyl hippuric acid, which is excreted in the urine. Smaller amounts are eliminated unchanged in the exhaled air (PMID: 21180450). If xylene is ingested one's mouth should be rinsed and vomiting should not be induced. Exposure of pure xylene to eyes can cause redness and pain. All xylene isomers are colorless and highly flammable.
CAS Number1330-20-7
Structure
Thumb
Synonyms
SynonymSource
Dimethylbenzene (mixed isomers)HMDB
DimethylbenzenesHMDB, MeSH
Except P-xylene, mixed or all isomersHMDB
m & P-xyleneHMDB
m-,P-,O-XyleneHMDB
Methyl tolueneHMDB
MethyltolueneHMDB
Mixed or all isomersexcept P -xyleneHMDB
Mixed or all isomersexcept P-xyleneHMDB
Mixed xylenesHMDB
O-,m-,P-XyleneHMDB
Socal aquatic solvent 3501HMDB
Total xylenesHMDB
Violet 3HMDB
Xyle neHMDB
Xylene (mixed isomers)HMDB
Xylene (mixed)HMDB
Xylene (O,m,P isomers)HMDB
Xylene (O-, m-, P-isomers)HMDB
Xylene (O-,m-,P-)HMDB
Xylene mixtureHMDB
Xylene mixture (m-xylene, O-xylene, P-xylene)HMDB
Xylene, (total)HMDB
Xylene, acsHMDB
Xylene, isomersHMDB
Xylene, mixedHMDB
Xylene, mixed isomers, pureHMDB
Xylenehistological gradeHMDB
XylenesHMDB, MeSH
Xylenes (O-, m-, P-isomers)HMDB
Xylenes mixed isomersHMDB
Xylenes, totalHMDB
XyleneMeSH
Except p-xylene, mixed or all isomersbiospider
M & p-xylenebiospider
M-,p-,o-xylenebiospider
O-,m-,p-xylenebiospider
Xylene (o-, m-, p-isomers)biospider
Xylene (o-,m-,p-)biospider
Xylene (o,m,p isomers)biospider
Xylene mixture (m-xylene, o-xylene, p-xylene)biospider
Xylene, mixed or all isomers, except p -biospider
Xylene, mixed or all isomers, except p-biospider
Xylenes (isomers and mixture)biospider
Xylenes (o-, m-, p-isomers)biospider
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 Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC24H30
IUPAC name1,2-xylene; 1,3-xylene; 1,4-xylene
InChI IdentifierInChI=1S/3C8H10/c1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2/h3*3-6H,1-2H3
InChI KeyMVZVDAGWAAZJPE-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=C(C)C=C1.CC1=CC(C)=CC=C1.CC1=CC=CC=C1C
Average Molecular Weight318.495
Monoisotopic Molecular Weight318.23475096
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
  • O-xylene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBoiling Pt : 138.5 oC
Experimental Water Solubility0.106 mg/mL at 25 oCYALKOWSKY,SH & HE,Y (2003)
Experimental logP3.16HANSCH,C ET AL. (1995);avg
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-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-cb697b264195a88302d22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0009000000-cb697b264195a88302d22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0009000000-cb697b264195a88302d22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-167a34b4aab9b5abab192016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0009000000-167a34b4aab9b5abab192016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0009000000-167a34b4aab9b5abab192016-08-03View Spectrum
NMRNot Available
ChemSpider ID5254004
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6850715
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31461
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDXYLENE|DIMETHYLBENZENE
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 IDXylene
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).