Record Information
Version1.0
Creation date2010-04-08 22:09:10 UTC
Update date2020-02-24 19:10:59 UTC
Primary IDFDB010519
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Biphenylol
DescriptionAntifungal agent, preservative. It is used for post-harvest control of storage disease in apples, citrus fruit, stone fruit, tomatoes, cucumber and peppers through the use of impregnated wrapping materials or by direct application in a wax. It is used in food seasonings. Inhibitory to a wider range of moulds than Biphenyl HMJ12-A. The practical way of treatment is to immerse citrus fruit in an alkaline aq. soln. of the parent compound or its Na salt. 2-Biphenylol is found in lemon.
CAS Number90-43-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.34 g/LALOGPS
logP3.21ALOGPS
logP3.32ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)9.69ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.18 m³·mol⁻¹ChemAxon
Polarizability18.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H10O
IUPAC name[1,1'-biphenyl]-2-ol
InChI IdentifierInChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H
InChI KeyLLEMOWNGBBNAJR-UHFFFAOYSA-N
Isomeric SMILESOC1=CC=CC=C1C1=CC=CC=C1
Average Molecular Weight170.2072
Monoisotopic Molecular Weight170.073164942
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
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Environmental role:

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-01bc-3900000000-adae00e9be0477f3901b2014-09-20View Spectrum
GC-MS2-Biphenylol, non-derivatized, GC-MS Spectrumsplash10-00di-1900000000-f58c83912c81582962ecSpectrum
GC-MS2-Biphenylol, non-derivatized, GC-MS Spectrumsplash10-00xr-1900000000-ba4f084280aee3b63cb9Spectrum
GC-MS2-Biphenylol, non-derivatized, GC-MS Spectrumsplash10-00xr-2900000000-0395543c94def63fbf1cSpectrum
GC-MS2-Biphenylol, non-derivatized, GC-MS Spectrumsplash10-03fr-1790000000-2fec91e9a3b831e4f661Spectrum
GC-MS2-Biphenylol, non-derivatized, GC-MS Spectrumsplash10-00di-1900000000-f58c83912c81582962ecSpectrum
GC-MS2-Biphenylol, non-derivatized, GC-MS Spectrumsplash10-00xr-1900000000-ba4f084280aee3b63cb9Spectrum
GC-MS2-Biphenylol, non-derivatized, GC-MS Spectrumsplash10-00xr-2900000000-0395543c94def63fbf1cSpectrum
GC-MS2-Biphenylol, non-derivatized, GC-MS Spectrumsplash10-03fr-1790000000-2fec91e9a3b831e4f661Spectrum
Predicted GC-MS2-Biphenylol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-0900000000-43bf1dee532a54447f41Spectrum
Predicted GC-MS2-Biphenylol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9760000000-5e1078b290b37f1d47bcSpectrum
Predicted GC-MS2-Biphenylol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0fml-0900000000-7b06dbf8c12560a092e62017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0fb9-0900000000-dc2a630f122797c0a30d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udl-0900000000-0058244c148d04bcffb92017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udl-0900000000-28f041bf0b0faf02ccd52017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-00kf-9500000000-f6d4cbb6fefb881a66df2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-00kf-9500000000-645cd80d916513b7da2e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-0006-9200000000-cb0f070ccdf943ac78cc2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-0006-9200000000-e74e7ad70d8227b5a7e92021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0fb9-0900000000-6327145722d77a345d122021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-00di-0900000000-58d1482e199dc20e2e652021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00di-0900000000-28311b68921ae494a0e82021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0fb9-0900000000-931a5f59b51289796ad92021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-00dl-0900000000-85cbd30844e2c9d2b8cc2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-00kf-9600000000-6bdabf5fa4f9b4d076d02021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-00kf-9700000000-6e22867439b22f4327de2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0fb9-0900000000-c230f5371d3e1af257882021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0fb9-0900000000-665c01eb096b23432bf12021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-aa09c65297232074b1da2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-042a540d9a28eba4bb1e2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f96-9600000000-ee2a147f3a7a3bbc0bda2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-05ec524c3078c379ec6f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1900000000-cf114607f489ee9543972016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9500000000-075a7f587e50b80d93c62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-13ac4e364e8d0c6b9e7c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-5e0bca337cd8a7eff74f2021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
ChemSpider ID13839012
ChEMBL IDCHEMBL108829
KEGG Compound IDC02499
Pubchem Compound ID7017
Pubchem Substance IDNot Available
ChEBI ID17043
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32582
CRC / DFC (Dictionary of Food Compounds) IDFBT54-R:FBT54-R
EAFUS ID3012
Dr. Duke IDO-PHENYLPHENOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
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).