Record Information
Version1.0
Creation date2010-04-08 22:10:23 UTC
Update date2018-05-28 23:39:34 UTC
Primary IDFDB012838
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBiphenyl
DescriptionFungistat, especies for citrus fruits. It is used as food preservative and flavouring agent. Detected in bilberry, wine grape, carrot, peas, rum, potato, bell pepper, tomato, butter, milk, smoked fatty fish, cocoa, coffee, roast peanuts, olive, buckwheat and tamarind. Generally, the fruit packaging is impregnated with biphenyl, which evaporates into the air space surrounding the fruit. Some biphenyl is absorbed by the fruit skins. Biphenyl is found in many foods, some of which are lovage, carrot, alcoholic beverages, and nuts.
CAS Number92-52-4
Structure
Thumb
Synonyms
SynonymSource
1,1'-BiphenylChEBI
1,1'-DiphenylChEBI
e230ChEBI
PhenylbenzeneChEBI
1, 1'-DiphenylHMDB
1,1'-Biphenyl, 9ciHMDB
1,1'-Biphenyl, butenylatedHMDB
1,1-BiphenylHMDB
Aromatic hydrocarbons, biphenyl-richHMDB
BibenzeneHMDB
Biphenyl-ul-14CHMDB
BNLHMDB
Butenylated 1,1'-biphenylHMDB
Carolid alHMDB
DiphenylHMDB
Diphenyl, 14C-labeledHMDB
FEMA 3129HMDB
LemoneneHMDB
Phenador-XHMDB
PHPHHMDB
Tetrosin lyHMDB
XeneneHMDB
1,1'-Biphenyl, 9CIdb_source
Biphenylbiospider
Biphenyl [bsi:iso]biospider
Biphenyl-UL-14Cbiospider
Biphenyl, 1,1-biospider
diphenyl, 14C-labeledbiospider
E230db_source
Phenador-xbiospider
Tetrosin LYbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.015 g/LALOGPS
logP4.02ALOGPS
logP3.62ChemAxon
logS-4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.19 m³·mol⁻¹ChemAxon
Polarizability17.96 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H10
IUPAC namephenylbenzene
InChI IdentifierInChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
InChI KeyZUOUZKKEUPVFJK-UHFFFAOYSA-N
Isomeric SMILESC1=CC=C(C=C1)C1=CC=CC=C1
Average Molecular Weight154.2078
Monoisotopic Molecular Weight154.07825032
Classification
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
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 93.46%; H 6.54%DFC
Melting PointMp 71°DFC
Boiling PointBp0.2 70-78°DFC
Experimental Water Solubility0.00748 mg/mL at 25 oCYALKOWSKY,SH & HE,Y (2003)
Experimental logP4.01HANSCH,C ET AL. (1995)
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
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-8900000000-e5b4f289ac40ae7f058dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-3900000000-11fa850b6e97cb680eddView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-2900000000-59a470228d72016ea76fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-0900000000-01b08aa1cb97e4f8749aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-1900000000-4ed186df67a09ce0650fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-3900000000-b083707713188a3b56afView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-2900000000-931304319dd9f132e118View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-6900000000-f9f4bb759b70237cae7bView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0a4i-0900000000-5043f3793673c0f94d67View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-0900000000-77f5c79fcaa35c93a5b8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-8900000000-e5b4f289ac40ae7f058dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-3900000000-11fa850b6e97cb680eddView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-2900000000-59a470228d72016ea76fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-0900000000-01b08aa1cb97e4f8749aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-1900000000-4ed186df67a09ce0650fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-3900000000-b083707713188a3b56afView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-2900000000-931304319dd9f132e118View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-6900000000-f9f4bb759b70237cae7bView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0a4i-0900000000-5043f3793673c0f94d67View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-0900000000-77f5c79fcaa35c93a5b8View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1900000000-56e5bf47be0405d6836bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-edde0dcdd8d1f5866932View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-e45b080cc4494ae7ace3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdr-3900000000-eeea5f59ba3188214b77View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-f405b638fff04b7f3ea6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-f405b638fff04b7f3ea6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0900000000-5347e97776fd82473263View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0udi-3900000000-92b73f1f35424a0fd73dView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID6828
ChEMBL IDCHEMBL14092
KEGG Compound IDC06588
Pubchem Compound ID7095
Pubchem Substance IDNot Available
ChEBI ID17097
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34437
CRC / DFC (Dictionary of Food Compounds) IDHMJ12-A:HMJ12-A
EAFUS ID338
Dr. Duke IDBIPHENYL|DIPHENYL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDBNL
Flavornet IDNot Available
GoodScent IDrw1012421
SuperScent ID7095
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 / Bioactivities
DescriptorIDDefinitionReference
central nervous system depressant35470 A class of drugs producing both physiological and psychological effects through a variety of mechanisms involving the central nervous system.DUKE
emeticDUKE
fungistatDUKE
perfumery48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
geranium
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pungent
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
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).