Record Information
Version1.0
Creation date2010-04-08 22:08:17 UTC
Update date2018-05-28 23:19:51 UTC
Primary IDFDB008856
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,2'-Bis(4-hydroxyphenyl)propane
DescriptionPotential food contaminant arising from its use in reusable polycarbonate food containers such as water carboys, baby bottles and kitchen utensils.
CAS Number80-05-7
Structure
Thumb
Synonyms
SynonymSource
2, 2-Bis(4-hydroxyphenyl)propaneChEBI
2,2-Bis(4'-hydroxyphenyl)propaneChEBI
2,2-Bis(4-hydroxyphenyl)propaneChEBI
2,2-Bis(p-hydroxyphenyl)propaneChEBI
2,2-Di(4-hydroxyphenyl)propaneChEBI
2,2-Di(4-phenylol)propaneChEBI
4,4'-(1-Methylethane-1,1-diyl)diphenolChEBI
4,4'-(1-Methylethylidene)bisphenolChEBI
4,4'-(Propane-2,2-diyl)diphenolChEBI
4,4'-Bisphenol aChEBI
4,4'-IsopropylidenediphenolChEBI
Bisphenol-aChEBI
BPAChEBI
Dianin's compoundChEBI
(1-Methylethylidene)bis-phenolHMDB
1,1'-(1-Methylethylidene)bisphenylol, 9ciHMDB
2, 2-Bis(hydroxyphenyl)propaneHMDB
2, 2-Di(4-phenylol)propaneHMDB
2,2'-Bis(4-hydroxyphenyl)propaneHMDB
2,2-(4,4'-Dihydroxydiphenyl)propaneHMDB
2,2-(4,4-Dihydroxydiphenyl)propaneHMDB
2,2-Bis (4-hydroxyphenol) propaneHMDB
2,2-Bis(4,4'-hydroxyphenyl)propaneHMDB
2,2-Bis(hydroxyphenyl)propaneHMDB
2,2-Bis(p-hydroxyphenyl)-propaneHMDB
2,2-Bis-4'-hydroxyfenylpropanHMDB
2,2-Bis[4-hydroxyphenyl]propaneHMDB
2,2-Di-(4'-hydroxyphenyl)-propaneHMDB
4, 4'-Bisphenol aHMDB
4, 4'-Dihydroxydiphenyl-2,2-propaneHMDB
4, 4'-DihydroxydiphenyldimethylmethaneHMDB
4, 4'-DihydroxydiphenylpropaneHMDB
4,4' IsopropylidinediphenolHMDB
4,4'-(1-Methylethylidene)bis-phenolHMDB
4,4'-(1-Methylethylidene)bisphenol, 9ciHMDB
4,4'-DihydroxdiphenylpropaneHMDB
4,4'-Dihydroxy-2,2-diphenylpropaneHMDB
4,4'-Dihydroxydiphenyl-2,2-propaneHMDB
4,4'-DihydroxydiphenyldimethylmethaneHMDB
4,4'-DihydroxydiphenylpropaneHMDB
4,4'-Dimethylmethylenedi-phenolHMDB
4,4'-DimethylmethylenediphenolHMDB
4,4'-Isopropylidene diphenolHMDB
4,4'-ISOPROPYLIDENE-diphenolHMDB
4,4'-IsopropylidenebisphenolHMDB
4,4'-Isopropylidenebis[phenol]HMDB
4,4'-Isopropylidenedi-phenolHMDB
4,4'-ISOPROPYLIDENEDIPHENOL (bisphenol a)HMDB
4,4'-Isopropylidenediphenol bHMDB
4,4'-Isopropylidenediphenol, 8ciHMDB
4,4'-Propane-2,2-diyldiphenolHMDB
4,4-IsopropylidenediphenolHMDB
4,4[-IsopropylidenediphenolHMDB
4-[1-(4-Hydroxyphenyl)-1-methylethyl]phenolHMDB
beta, Beta'-bis(p-hydroxyphenyl)propaneHMDB
beta,Beta'-bis(p-hydroxyphenyl)propaneHMDB
beta,beta-Di-(p-hydroxyphenyl)propaneHMDB
beta-Di-(p-hydroxyphenyl)propaneHMDB
beta-Di-p-hydroxyphenylpropaneHMDB
Biphenol aHMDB
Bis(4-hyd roxyphenyl) dimethylmethaneHMDB
Bis(4-hydroxyphenyl) dimethylmethaneHMDB
Bis(4-hydroxyphenyl) propaneHMDB
Bis(4-hydroxyphenyl)dimethylmethaneHMDB
Bis(4-hydroxyphenyl)propaneHMDB
Bis(p-hydroxyphenyl)propaneHMDB
Bisferol aHMDB
BisphenolHMDB
Bisphenol a (bpa)HMDB
Bisphenol a, disodium saltHMDB
Bisphenol a, sodium saltHMDB
Bisphenol a.HMDB
Di-2,2-(4-hydroxyphenyl)propaneHMDB
DianHMDB
DianoHMDB
Dimethyl bis(p-hydroxyphenyl)methaneHMDB
Dimethylbis(p-hydroxyphenyl)methaneHMDB
Dimethylmethylene-p,p'-diphenolHMDB
DiphenylolpropaneHMDB
Hydrogenated bisphenol aHMDB
Ipognox 88HMDB
Isopropylidenebis(4-hydroxybenzene)HMDB
Millad hbpaHMDB
NonameHMDB
p, P'-dihydroxydiphenyldimethylmethaneHMDB
p, P'-dihydroxydiphenylpropaneHMDB
p, P'-isopropylidenediphenolHMDB
p,P'-bisphenol aHMDB
p,P'-dihydroxydiphenyldimethylmethaneHMDB
p,P'-dihydroxydiphenylpropaneHMDB
p,P'-isopropylidenebisphenolHMDB
p,P'-isopropylidenediphenolHMDB
ParabisHMDB
Parabis aHMDB
Poly(bisphenol a carbonate)HMDB
RikabanolHMDB
Ucar bisphenol aHMDB
Ucar bisphenol HPHMDB
β-di-(p-hydroxyphenyl)propanebiospider
β-di-p-hydroxyphenylpropanebiospider
β, β'-bis(p-hydroxyphenyl)propanebiospider
β,β'-bis(p-hydroxyphenyl)propanebiospider
1,1'-(1-Methylethylidene)bisphenylol, 9CIdb_source
2,2-Bis(P-hydroxyphenyl)-propaneHMDB
2,2-bis[4-Hydroxyphenyl]propanebiospider
2,2-di-(4'-Hydroxyphenyl)-propanebiospider
4-[1-(4-hydroxyphenyl)-1-methylethyl]phenolbiospider
4, 4'-Bisphenol Abiospider
4,4' isopropylidinediphenolbiospider
4,4'-(1-Methylethylidene)bisphenol, 9CIdb_source
4,4'-(propane-2,2-diyl)diphenolbiospider
4,4'-Bisphenol Abiospider
4,4'-ISOPROPYLIDENE-DIPHENOLbiospider
4,4'-ISOPROPYLIDENEDIPHENOL (BISPHENOL A)biospider
4,4'-Isopropylidenediphenol Bbiospider
4,4'-Isopropylidenediphenol, 8CIdb_source
4,4'-propane-2,2-diyldiphenolbiospider
beta-Di-(P-hydroxyphenyl)propaneHMDB
Beta-di-p-hydroxyphenylpropanebiospider
beta, Beta'-bis(P-hydroxyphenyl)propaneHMDB
Beta,beta-di-(p-hydroxyphenyl)propanebiospider
Beta,beta'-bis(p-hydroxyphenyl)propanebiospider
bis(4-hyd roxyphenyl) dimethylmethanebiospider
Bisphenol Adb_source
di-2,2-(4-Hydroxyphenyl)propanebiospider
P, p'-dihydroxydiphenyldimethylmethanebiospider
P, p'-dihydroxydiphenylpropanebiospider
P, p'-isopropylidenediphenolbiospider
P,p'-bisphenol abiospider
P,p'-dihydroxydiphenyldimethylmethanebiospider
P,p'-dihydroxydiphenylpropanebiospider
P,p'-isopropylidenebisphenolbiospider
P,p'-isopropylidenediphenolbiospider
Phenol, (1-methylethylidene)bis-biospider
Phenol, 4, 4'-(1-methylethylidene)bis-biospider
Phenol, 4, 4'-dimethylmethylenedi-biospider
Phenol, 4,4'-(1-methylethylidene)bis-biospider
Phenol, 4,4'-dimethylmethylenedi-biospider
Phenol, 4,4'-isopropylidenedi-biospider
Propane, 2,2-bis(p-hydroxyphenyl)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.086 g/LALOGPS
logP3.81ALOGPS
logP4.04ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)9.78ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity79.28 m³·mol⁻¹ChemAxon
Polarizability25.41 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H16O2
IUPAC name4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
InChI IdentifierInChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
InChI KeyIISBACLAFKSPIT-UHFFFAOYSA-N
Isomeric SMILESCC(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
Average Molecular Weight228.2863
Monoisotopic Molecular Weight228.115029756
Classification
Description belongs to the class of organic compounds known as bisphenols. These are methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentBisphenols
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 78.92%; H 7.06%; O 14.02%DFC
Melting PointMp 156-157°DFC
Boiling PointBp13 250-252°DFC
Experimental Water Solubility0.12 mg/mL at 25 oCDORN,PB et al. (1987)
Experimental logP3.32HANSCH,C ET AL. (1995)
Experimental pKa10.1
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)splash10-03di-2290000000-5a53b16778a578ff5d0dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-2290000000-5a53b16778a578ff5d0dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03g0-1790000000-7521406d051aed77fe2fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0ab9-6289000000-59b1fac0d66836445629View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0zfs-4960000000-b4ebb7f1ff08fbb41adbView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-1090000000-80a2709d727e93053cd1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0090000000-c33246c7d9d8b300c90cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0090000000-e5f7d4cb43ef56a85056View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0532-9340000000-c3298310f84ad87b1310View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000t-9000000000-75784b9156574d6f1762View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4j-1900000000-1316f0a328865698ba14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-8791a2cf0310bf33a81eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0190000000-ee807d7dec5640d38d18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01rb-2920000000-e15c6a1d966dd429fe3fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-0494eb6f9068e16e1d99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-e9b5452c25e607f29950View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9470000000-9d3d569c0a3f755f123fView in MoNA
MSMass Spectrum (Electron Ionization)splash10-03di-3590000000-0cd99fd08fc2fad698f3View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID6371
ChEMBL IDCHEMBL418971
KEGG Compound IDC13624
Pubchem Compound ID6623
Pubchem Substance IDNot Available
ChEBI ID33216
Phenol-Explorer IDNot Available
DrugBank IDDB06973
HMDB IDHMDB32133
CRC / DFC (Dictionary of Food Compounds) IDDZN19-W:DZN19-W
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET ID2OH
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
FoodReference
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