3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl (CHEM032938)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:48:54 UTC
Update Date2016-11-09 01:20:49 UTC
Accession NumberCHEM032938
Identification
Common Name3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl
ClassSmall Molecule
Description3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl is found in herbs and spices. 3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl is a constituent of Thymus vulgaris (thyme).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC20H26O3
Average Molecular Mass314.419 g/mol
Monoisotopic Mass314.188 g/mol
CAS Registry Number123132-69-4
IUPAC Name4-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3-methyl-6-(propan-2-yl)benzene-1,2-diol
Traditional Name4-(4-hydroxy-5-isopropyl-2-methylphenyl)-6-isopropyl-3-methylbenzene-1,2-diol
SMILESCC(C)C1=CC(=C(C)C(O)=C1O)C1=CC(C(C)C)=C(O)C=C1C
InChI IdentifierInChI=1S/C20H26O3/c1-10(2)14-8-16(12(5)7-18(14)21)17-9-15(11(3)4)20(23)19(22)13(17)6/h7-11,21-23H,1-6H3
InChI KeyHNHWYZDOESMBLD-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0083 g/LALOGPS
logP4.37ALOGPS
logP6.23ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)9.69ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity95.6 m³·mol⁻¹ChemAxon
Polarizability36.52 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-0091000000-136e41e0e72161a138e5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-014i-0000390000-29864c3f68eca525e5dfSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0129000000-cd5cef46d50788c215a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01b9-1293000000-f929736992bd7323ae0dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ks-1790000000-568ff756eee668c814c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-8a79dfddc504d77f9bddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0049000000-d2cd3f363f78a359637aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-059t-0190000000-c1e8846a31269ca53469Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0059000000-89bfbb2f9f70e072493eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0300-0098000000-eb967d120e800a9f6042Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-0950000000-12bbd60f6a0545625a3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-d8638daf32922c227464Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0059000000-f39903f3b7ef21e00bbfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00b9-0290000000-8f4c85a492f011c740faSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0039614
FooDB IDFDB019242
Phenol Explorer IDNot Available
KNApSAcK IDC00057828
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10276704
ChEBI IDNot Available
PubChem Compound ID14396469
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.