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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:43:13 UTC
Update Date2022-03-07 02:56:29 UTC
HMDB IDHMDB0040178
Secondary Accession Numbers
  • HMDB40178
Metabolite Identification
Common Name2,6-Di-tert-butyl-1,4-benzenediol
Description2,6-Di-tert-butyl-1,4-benzenediol belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2,6-Di-tert-butyl-1,4-benzenediol has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 2,6-di-tert-butyl-1,4-benzenediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,6-Di-tert-butyl-1,4-benzenediol.
Structure
Data?1563863501
Synonyms
ValueSource
25-DitertbutylhydroquinoneChEMBL, HMDB
2,6-Bis(1,1-dimethylethyl)-1,4-benzenediolHMDB
2,6-Bis(1,1-dimethylethyl)-1,4-benzenediol, 9ciHMDB
2,6-Di-tert-butyl-hydroquinoneHMDB
2,6-Di-tert-butylbenzene-1,4-diolHMDB
2,6-Di-tert-butylhydroquinoneHMDB
Chemical FormulaC14H22O2
Average Molecular Weight222.3233
Monoisotopic Molecular Weight222.161979948
IUPAC Name2,6-di-tert-butylbenzene-1,4-diol
Traditional Name2,6-di-tert-butylbenzene-1,4-diol
CAS Registry Number2444-28-2
SMILES
CC(C)(C)C1=CC(O)=CC(=C1O)C(C)(C)C
InChI Identifier
InChI=1S/C14H22O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,15-16H,1-6H3
InChI KeyJFGVTUJBHHZRAB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Hydroquinone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point117 - 118 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.25 g/LALOGPS
logP4.21ALOGPS
logP4.46ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)10.08ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity67.35 m³·mol⁻¹ChemAxon
Polarizability26.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+151.13131661259
DarkChem[M-H]-151.02631661259
DeepCCS[M+H]+160.84930932474
DeepCCS[M-H]-158.47830932474
DeepCCS[M-2H]-191.36430932474
DeepCCS[M+Na]+166.9330932474
AllCCS[M+H]+146.232859911
AllCCS[M+H-H2O]+142.532859911
AllCCS[M+NH4]+149.632859911
AllCCS[M+Na]+150.632859911
AllCCS[M-H]-155.332859911
AllCCS[M+Na-2H]-155.832859911
AllCCS[M+HCOO]-156.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-Di-tert-butyl-1,4-benzenediolCC(C)(C)C1=CC(O)=CC(=C1O)C(C)(C)C2264.6Standard polar33892256
2,6-Di-tert-butyl-1,4-benzenediolCC(C)(C)C1=CC(O)=CC(=C1O)C(C)(C)C1692.0Standard non polar33892256
2,6-Di-tert-butyl-1,4-benzenediolCC(C)(C)C1=CC(O)=CC(=C1O)C(C)(C)C1743.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,6-Di-tert-butyl-1,4-benzenediol,1TMS,isomer #1CC(C)(C)C1=CC(O[Si](C)(C)C)=CC(C(C)(C)C)=C1O1687.6Semi standard non polar33892256
2,6-Di-tert-butyl-1,4-benzenediol,1TMS,isomer #2CC(C)(C)C1=CC(O)=CC(C(C)(C)C)=C1O[Si](C)(C)C1742.8Semi standard non polar33892256
2,6-Di-tert-butyl-1,4-benzenediol,2TMS,isomer #1CC(C)(C)C1=CC(O[Si](C)(C)C)=CC(C(C)(C)C)=C1O[Si](C)(C)C1862.6Semi standard non polar33892256
2,6-Di-tert-butyl-1,4-benzenediol,1TBDMS,isomer #1CC(C)(C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(C(C)(C)C)=C1O1904.6Semi standard non polar33892256
2,6-Di-tert-butyl-1,4-benzenediol,1TBDMS,isomer #2CC(C)(C)C1=CC(O)=CC(C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C1970.9Semi standard non polar33892256
2,6-Di-tert-butyl-1,4-benzenediol,2TBDMS,isomer #1CC(C)(C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2328.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-4980000000-36b3bfed8749247000172017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol GC-MS (2 TMS) - 70eV, Positivesplash10-0uk9-7189000000-f726627f6ca0a0827cd22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 10V, Positive-QTOFsplash10-00di-0190000000-0e1796c277b310ea27f52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 20V, Positive-QTOFsplash10-00xr-1890000000-23ea378c3413481e08e22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 40V, Positive-QTOFsplash10-053r-9410000000-01fa74bb66f8da9bc8172017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 10V, Negative-QTOFsplash10-00di-0090000000-779b9de1b7f03218d2902017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 20V, Negative-QTOFsplash10-00di-0290000000-13b061d618dbcfc8c9152017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 40V, Negative-QTOFsplash10-00m4-4920000000-9fb9520301a22051c8062017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 10V, Positive-QTOFsplash10-00xr-2890000000-c6c5167adba8d520987f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 20V, Positive-QTOFsplash10-0a4i-9100000000-94de5d62011be40810202021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 40V, Positive-QTOFsplash10-0a4l-9300000000-b176fae324735b3ab7152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 10V, Negative-QTOFsplash10-00di-0090000000-277654a816c7fdb457aa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 20V, Negative-QTOFsplash10-00di-0090000000-277654a816c7fdb457aa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 40V, Negative-QTOFsplash10-0a4j-2950000000-4457549f50228b4130ca2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019890
KNApSAcK IDNot Available
Chemspider ID68075
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75550
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .