Record Information
Version1.0
Creation date2010-04-08 22:14:13 UTC
Update date2019-11-26 03:17:17 UTC
Primary IDFDB019241
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl
Description3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond. 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl has been detected, but not quantified in, herbs and spices. This could make 3,3',4,4'-tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl.
CAS Number120901-51-1
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.015 g/LALOGPS
logP3.74ALOGPS
logP5.92ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)9.45ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity97.58 m³·mol⁻¹ChemAxon
Polarizability37.39 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H26O4
IUPAC name4-[3,4-dihydroxy-2-methyl-5-(propan-2-yl)phenyl]-3-methyl-6-(propan-2-yl)benzene-1,2-diol
InChI IdentifierInChI=1S/C20H26O4/c1-9(2)13-7-15(11(5)17(21)19(13)23)16-8-14(10(3)4)20(24)18(22)12(16)6/h7-10,21-24H,1-6H3
InChI KeyBUKCOURGDZTOBF-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1=CC(=C(C)C(O)=C1O)C1=C(C)C(O)=C(O)C(=C1)C(C)C
Average Molecular Weight330.418
Monoisotopic Molecular Weight330.18310932
Classification
Description Belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenols
Direct ParentBiphenols
Alternative Parents
Substituents
  • Biphenol
  • Biphenyl
  • P-cymene
  • Aromatic monoterpenoid
  • Monocyclic monoterpenoid
  • Monoterpenoid
  • Cumene
  • Phenylpropane
  • O-cresol
  • M-cresol
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Toluene
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-0019000000-30e43191519527457eb1Spectrum
Predicted GC-MS3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-1000029000-c045d396bb4f27728e97Spectrum
Predicted GC-MS3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0019000000-77862d5f4c2a34ab80d02015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001r-2289000000-512b334c0475509ed5492015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0o6r-3293000000-d7b3c0de6544d9791b732015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-0ef1d7ac2ac7db72eb382015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0029000000-cbd465b71dcc0272c7a12015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03ki-2193000000-ba5e648cf8b79674c05f2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-f547833d1942b8c5fe902021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0039000000-d70a340110464a575f552021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02mj-0192000000-a400c316d82ddf2239052021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0019000000-76b183dc8db47e72bc7c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ai-0059000000-f62a52d2585b33b3266a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0173-1691000000-a8b55376ea2dcf3c7b312021-09-24View Spectrum
NMRNot Available
ChemSpider ID557729
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID642531
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39613
CRC / DFC (Dictionary of Food Compounds) IDLVT18-H:LVT18-H
EAFUS IDNot Available
Dr. Duke ID3,3',4,4'-TETRAHYDROXY-5,5'-DI-ISO-PROPYL-2,2'-DIMETHYL-BIPHENYL
BIGG IDNot Available
KNApSAcK IDC00029475
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