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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:50:46 UTC
Update Date2022-03-07 02:53:24 UTC
HMDB IDHMDB0032610
Secondary Accession Numbers
  • HMDB32610
Metabolite Identification
Common Name4-Methylbiphenyl
Description4-Methylbiphenyl 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 an anise, fennel, and floral tasting compound. 4-Methylbiphenyl has been detected, but not quantified in, cocoa and cocoa products and cocoa beans (Theobroma cacao). This could make 4-methylbiphenyl a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Methylbiphenyl.
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

Biological location

Source

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point49 - 50 °CNot Available
Boiling Point267.00 to 268.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.004 mg/mL at 25 °CNot Available
LogP4.63Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.69931661259
DarkChem[M-H]-137.87231661259
DeepCCS[M+H]+139.15430932474
DeepCCS[M-H]-136.62730932474
DeepCCS[M-2H]-172.25230932474
DeepCCS[M+Na]+147.32330932474
AllCCS[M+H]+132.932859911
AllCCS[M+H-H2O]+128.132859911
AllCCS[M+NH4]+137.432859911
AllCCS[M+Na]+138.632859911
AllCCS[M-H]-136.532859911
AllCCS[M+Na-2H]-136.632859911
AllCCS[M+HCOO]-136.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-MethylbiphenylCC1=CC=C(C=C1)C1=CC=CC=C12118.6Standard polar33892256
4-MethylbiphenylCC1=CC=C(C=C1)C1=CC=CC=C11470.8Standard non polar33892256
4-MethylbiphenylCC1=CC=C(C=C1)C1=CC=CC=C11513.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylbiphenyl GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1900000000-bb330354957c2d59e70f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylbiphenyl GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylbiphenyl 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 - 4-Methylbiphenyl 10V, Positive-QTOFsplash10-014i-0900000000-1b915c6a9a2c518615ca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 20V, Positive-QTOFsplash10-014i-0900000000-0daa072834e01898ed762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 40V, Positive-QTOFsplash10-0uxu-4900000000-76353ae2af18ea48357f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 10V, Negative-QTOFsplash10-014i-0900000000-861384decffa540c9bc02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 20V, Negative-QTOFsplash10-014i-0900000000-7433e6cce14930a788ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 40V, Negative-QTOFsplash10-014i-1900000000-75ff19511d57f1bd21032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 10V, Positive-QTOFsplash10-014i-0900000000-b05061f3599306a892ba2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 20V, Positive-QTOFsplash10-014i-0900000000-63900ad0c85540bbc1872021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 40V, Positive-QTOFsplash10-014l-2900000000-5dd300a691c7ba22e0852021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 10V, Negative-QTOFsplash10-014i-0900000000-05aecce78fb6c7de11ce2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 20V, Negative-QTOFsplash10-014i-0900000000-05aecce78fb6c7de11ce2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbiphenyl 40V, Negative-QTOFsplash10-014i-1900000000-6ba33ad68ecbd30ab7582021-09-24Wishart LabView Spectrum
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 IDNot Available
Good Scents IDrw1032231
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.. .