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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:35:11 UTC
Update Date2022-03-07 03:17:37 UTC
HMDB IDHMDB0059890
Secondary Accession Numbers
  • HMDB59890
Metabolite Identification
Common Name2-Ethyl-p-xylene
Description2-Ethyl-p-xylene 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. 2-Ethyl-p-xylene is possibly neutral. These are compounds containing a benzene ring which bears a methane group.
Structure
Data?1563865987
SynonymsNot Available
Chemical FormulaC10H14
Average Molecular Weight134.2182
Monoisotopic Molecular Weight134.109550448
IUPAC Name2-ethyl-1,4-dimethylbenzene
Traditional Name2-ethyl-1,4-dimethylbenzene
CAS Registry NumberNot Available
SMILES
[H]C1=C([H])C(=C(C([H])=C1C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C10H14/c1-4-10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3
InChI KeyAXIUBBVSOWPLDA-UHFFFAOYSA-N
Chemical Taxonomy
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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.02 g/LALOGPS
logP4.35ALOGPS
logP3.96ChemAxon
logS-3.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.78 m³·mol⁻¹ChemAxon
Polarizability17.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.72531661259
DarkChem[M-H]-127.74531661259
DeepCCS[M+H]+142.9930932474
DeepCCS[M-H]-140.92930932474
DeepCCS[M-2H]-174.22430932474
DeepCCS[M+Na]+149.60930932474
AllCCS[M+H]+127.132859911
AllCCS[M+H-H2O]+122.632859911
AllCCS[M+NH4]+131.232859911
AllCCS[M+Na]+132.432859911
AllCCS[M-H]-127.732859911
AllCCS[M+Na-2H]-129.432859911
AllCCS[M+HCOO]-131.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Ethyl-p-xylene[H]C1=C([H])C(=C(C([H])=C1C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]1813.7Standard polar33892256
2-Ethyl-p-xylene[H]C1=C([H])C(=C(C([H])=C1C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]1143.3Standard non polar33892256
2-Ethyl-p-xylene[H]C1=C([H])C(=C(C([H])=C1C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]1190.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Ethyl-p-xylene CI-B (Non-derivatized)splash10-000i-0900000000-9602a3d20236862832892017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Ethyl-p-xylene CI-B (Non-derivatized)splash10-000i-0900000000-9602a3d20236862832892018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-p-xylene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0159-3900000000-090fa80bd673e8cf46982016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-p-xylene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-p-xylene 10V, Positive-QTOFsplash10-000i-0900000000-ed0bd20b46e74ec2f3eb2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-p-xylene 20V, Positive-QTOFsplash10-000i-1900000000-8ae3df050e712d2f33a52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-p-xylene 40V, Positive-QTOFsplash10-0gbc-9400000000-1d73002824fffec401e72015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-p-xylene 10V, Negative-QTOFsplash10-001i-0900000000-2abf1ab4508596cdafb62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-p-xylene 20V, Negative-QTOFsplash10-001i-0900000000-ee0ddddc7101018af3cd2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-p-xylene 40V, Negative-QTOFsplash10-0159-3900000000-e1a6cb9647dd695921512015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-p-xylene 10V, Positive-QTOFsplash10-0a4r-2900000000-7701eedf28aee93372672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-p-xylene 20V, Positive-QTOFsplash10-055o-8900000000-2f6381fbbd3fb76d3acb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-p-xylene 40V, Positive-QTOFsplash10-0059-9300000000-aac20cb1b2f12029b75a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-p-xylene 10V, Negative-QTOFsplash10-001i-0900000000-5ad87cf4ed7c1f1899722021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-p-xylene 20V, Negative-QTOFsplash10-053r-0900000000-240f140d88f41d14f2c12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-p-xylene 40V, Negative-QTOFsplash10-014i-7900000000-77801ac6ba607a7884fc2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15653
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available