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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-05-18 15:59:05 UTC
Update Date2019-07-31 22:49:46 UTC
HMDB IDHMDB0013817
Secondary Accession Numbers
  • HMDB13817
Metabolite Identification
Common Name2,6-Di-tert-butylbenzoquinone
Description2,6-di-tert-butylbenzoquinone is not used for fragrances or flavors.
Structure
Data?1563861562
Synonyms
ValueSource
2, 6-Di-tert-butyl-P-benzoquinoneHMDB
2, 6-Di-tert-butylquinoneHMDB
2,6-Bis(1, 1-dimethylethyl)-2,5-cyclohexadiene-1,4-dioneHMDB
2,6-Bis(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dioneHMDB
2,6-Bis-(1,1-dimethylethyl)-2,5-cycloxehadien-1,4-dioneHMDB
2,6-Bis-tert-butylbenzoquinoneHMDB
2,6-Di-t-butyl-P-benzoquinoneHMDB
2,6-Di-tert-butyl-1,4-benzoquinoneHMDB
2,6-Di-tert-butyl-P-benzoquinoneHMDB
2,6-Di-tert-butyl-para-benzoquinoneHMDB
2,6-Di-tert-butylquinoneHMDB
2,6-Ditert-butylbenzo-1,4-quinone (acd/name 4.0)HMDB
Benzoquinone, 2,6-di-(1,1-dimethylethyl)HMDB
DBQHMDB
P-Benzoquinone, 2,6-bis-(1,1-dimethylethyl)HMDB
Chemical FormulaC14H20O2
Average Molecular Weight220.3074
Monoisotopic Molecular Weight220.146329884
IUPAC Name2,6-di-tert-butylcyclohexa-2,5-diene-1,4-dione
Traditional Name2,6-di-tert-butylcyclohexa-2,5-diene-1,4-dione
CAS Registry Number719-22-2
SMILES
CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C
InChI Identifier
InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3
InChI KeyRDQSIADLBQFVMY-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMonocyclic monoterpenoids
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
  • Quinone
  • P-benzoquinone
  • Cyclic ketone
  • Ketone
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point65-67 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP4.42Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.79ALOGPS
logP3.88ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-8.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity66.99 m³·mol⁻¹ChemAxon
Polarizability25.27 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00b9-8920000000-ebc9402c163c4b9965f3JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00b9-8920000000-ebc9402c163c4b9965f3JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-4920000000-0567c9ac364393871916JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-4336de7daf4bdb6a9c1cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2690000000-bae0aa46f87e3a59590eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9400000000-a1f44f6cfb97a7235e19JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-0c87ade0e6630748efb9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0190000000-87ef5d1a4e70eff75c2fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02ar-7940000000-671b206c29253ad4c2feJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Breath
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not Quantified Adult (>18 years old)BothNormal
    • Zhang, S., Liu, L...
details
UrineDetected but not Quantified Adult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not Quantified Adult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease References
Asthma
  1. Ibrahim B, Basanta M, Cadden P, Singh D, Douce D, Woodcock A, Fowler SJ: Non-invasive phenotyping using exhaled volatile organic compounds in asthma. Thorax. 2011 Sep;66(9):804-9. doi: 10.1136/thx.2010.156695. Epub 2011 Jul 11. [PubMed:21749985 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000860
KNApSAcK IDNot Available
Chemspider ID12336
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12867
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.