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
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