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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:50:46 UTC
Update Date2019-07-23 06:11:22 UTC
HMDB IDHMDB0032610
Secondary Accession Numbers
  • HMDB32610
Metabolite Identification
Common Name4-Methylbiphenyl
Description4-Methylbiphenyl, also known as 4-phenyltoluene or fema 3186, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. 4-Methylbiphenyl is possibly neutral. 4-Methylbiphenyl is an anise, fennel, and floral. Outside of the human body, 4-methylbiphenyl has been detected, but not quantified in, cocoa and cocoa products. This could make 4-methylbiphenyl a potential biomarker for the consumption of these foods.
Structure
Data?1563862282
Synonyms
ValueSource
(4-Methylphenyl)benzeneHMDB
1-Methyl-4-phenylbenzeneHMDB
4-Methyl-1,1'-biphenylHMDB
4-Methyl-biphenylHMDB
4-MethyldiphenylHMDB
4-PhenyltolueneHMDB
FEMA 3186HMDB
p-MethylbiphenylHMDB
p-MethyldiphenylHMDB
p-MethylphenylbenzeneHMDB
p-PhenyltolueneHMDB
Chemical FormulaC13H12
Average Molecular Weight168.2344
Monoisotopic Molecular Weight168.093900384
IUPAC Name1-methyl-4-phenylbenzene
Traditional Name4-methyl-1,1'-biphenyl
CAS Registry Number644-08-6
SMILES
CC1=CC=C(C=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3
InChI KeyZZLCFHIKESPLTH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Toluene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point49 - 50 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.004 mg/mL at 25 °CNot Available
LogP4.63Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0035 g/LALOGPS
logP4.42ALOGPS
logP4.13ChemAxon
logS-4.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56.24 m³·mol⁻¹ChemAxon
Polarizability20.22 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1900000000-bb330354957c2d59e70fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-1b915c6a9a2c518615caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-0daa072834e01898ed76Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxu-4900000000-76353ae2af18ea48357fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-861384decffa540c9bc0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-7433e6cce14930a788ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1900000000-75ff19511d57f1bd2103Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010551
KNApSAcK IDNot Available
Chemspider ID12047
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12566
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .