Showing metabocard for 2,6-Di-tert-butylbenzoquinone (BMDB0096105)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:01:17 UTC
Update Date2020-04-22 18:56:05 UTC
BMDB IDBMDB0096105
Secondary Accession Numbers
  • BMDB96105
Metabolite Identification
Common Name2,6-Di-tert-butylbenzoquinone
Description2,6-Di-tert-butylbenzoquinone belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Based on a literature review a significant number of articles have been published on 2,6-Di-tert-butylbenzoquinone.
Structure
Thumb
MOLSDFPDBSMILESInChI
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, MeSH
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
2,6-Di-tert-butyl-4-benzoquinoneMeSH
BHT-QuinoneMeSH
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 NumberNot Available
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
Description 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
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
Polarizability25.28 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00b9-8920000000-ebc9402c163c4b9965f3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00b9-8920000000-ebc9402c163c4b9965f3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-4920000000-0567c9ac364393871916View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-014i-0900000000-d742863aa6db89ec429cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-03xr-0900000000-3c43fd8df660926ce9e0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03di-0910000000-c1c927f7f46f2b8afd26View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-2cc85cec8e88b993179fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-4336de7daf4bdb6a9c1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2690000000-bae0aa46f87e3a59590eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9400000000-a1f44f6cfb97a7235e19View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-0c87ade0e6630748efb9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0190000000-87ef5d1a4e70eff75c2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02ar-7940000000-671b206c29253ad4c2feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-b5ccca7192d7ca154168View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-b5ccca7192d7ca154168View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f7a-1940000000-b3247d89a4dc8b299b0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0390000000-315aae15bb4c647df941View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9210000000-8304b152be67b0cc2414View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9200000000-213206084677abe9dacbView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013817
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available