2,6-Bis-(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione (CHEM016449)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:32:13 UTC
Update Date2016-11-09 01:15:24 UTC
Accession NumberCHEM016449
Identification
Common Name2,6-Bis-(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
  • HMDB Contaminants - Urine
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical 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 Mass220.307 g/mol
Monoisotopic Mass220.146 g/mol
CAS Registry Number719-22-2
IUPAC Name2,6-di-tert-butylcyclohexa-2,5-diene-1,4-dione
Traditional Name2,6-di-tert-butylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C
InChI IdentifierInChI=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
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 Solubility0.12 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
Polarizability25.28 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00b9-8920000000-ebc9402c163c4b9965f3Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00b9-8920000000-ebc9402c163c4b9965f3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-4920000000-0567c9ac364393871916Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-014i-0900000000-d742863aa6db89ec429cSpectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-03xr-0900000000-3c43fd8df660926ce9e0Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03di-0910000000-c1c927f7f46f2b8afd26Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-2cc85cec8e88b993179fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-4336de7daf4bdb6a9c1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2690000000-bae0aa46f87e3a59590eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9400000000-a1f44f6cfb97a7235e19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-0c87ade0e6630748efb9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0190000000-87ef5d1a4e70eff75c2fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02ar-7940000000-671b206c29253ad4c2feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-b5ccca7192d7ca154168Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-b5ccca7192d7ca154168Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f7a-1940000000-b3247d89a4dc8b299b0bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0390000000-315aae15bb4c647df941Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9210000000-8304b152be67b0cc2414Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9200000000-213206084677abe9dacbSpectrum
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 IDHMDB0013817
FooDB IDFDB000860
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID12336
ChEBI IDNot Available
PubChem Compound ID12867
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
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.
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.
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.
5. The lipid handbook with CD-ROM