Record Information
Version1.0
Creation date2010-04-08 22:09:11 UTC
Update date2015-07-20 22:33:34 UTC
Primary IDFDB010551
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methylbiphenyl
DescriptionPresent in cocoa. Flavouring ingredient
CAS Number644-08-6
Structure
Thumb
Synonyms
SynonymSource
(4-Methylphenyl)benzenebiospider
1-Methyl-4-phenylbenzenebiospider
1,1'-Biphenyl, 4-methyl-biospider
4-Methyl-1,1'-biphenylbiospider
4-Methyl-biphenylHMDB
4-Methyldiphenylbiospider
4-Phenyltoluenebiospider
Biphenyl, 4-methyl-biospider
FEMA 3186db_source
Methylphenylbenzene, p-biospider
P-methylbiphenylbiospider
P-methyldiphenylbiospider
P-MethylphenylbenzeneHMDB
p-Phenyltoluenedb_source
Phenyltoluene, p-biospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H12
IUPAC name1-methyl-4-phenylbenzene
InChI IdentifierInChI=1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3
InChI KeyInChIKey=ZZLCFHIKESPLTH-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=C(C=C1)C1=CC=CC=C1
Average Molecular Weight168
Monoisotopic Molecular Weight168
Classification
DescriptionThis compound belongs to the class of chemical entities known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted 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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 92.81%; H 7.19%DFC
Melting PointMp 49-50°DFC
Boiling PointBp15 134-136°DFC
Experimental Water Solubility0.00405 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP4.63DOUCETTE,WJ & ANDREN,AW (1987)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1900000000-bb330354957c2d59e70fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-1b915c6a9a2c518615caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-0daa072834e01898ed76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxu-4900000000-76353ae2af18ea48357fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-861384decffa540c9bc0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-7433e6cce14930a788ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1900000000-75ff19511d57f1bd2103View in MoNA
ChemSpider ID12047
ChEMBL IDCHEMBL3187976
KEGG Compound IDNot Available
Pubchem Compound ID12566
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32610
CRC / DFC (Dictionary of Food Compounds) IDFCV54-I:FCV54-I
EAFUS ID2264
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1032231
SuperScent ID12566
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
Flavours
FlavorCitations
fennel
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wintergreen
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
anise
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mint
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference