2,6-Di-tert-butyl-4-hydroxy-4-methyl-2,5-cyclohexadien-1-one (CHEM043865)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:22:39 UTC
Update Date2016-11-09 01:23:00 UTC
Accession NumberCHEM043865
Identification
Common Name2,6-Di-tert-butyl-4-hydroxy-4-methyl-2,5-cyclohexadien-1-one
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2,6-Di-tert-butyl-4-hydroxy-4-methyl-2,5-cyclohexadien-1-oneMeSH
2,6-Bis(1,1-dimethylethyl)-4-hydroxy-4-methyl-2,5-cyclohexadien-1-oneHMDB
2,6-Di(tert-butyl)-4-hydroxy-4-methyl-2,5-cyclohexadien-1-oneHMDB
2,6-Di-tert-butyl-4-hydroxy-4-methyl-2,5-cyclohexadienoneHMDB
2,6-Di-tert-butyl-4-methyl-4-hydroxy-2,5-cyclohexadien-1-oneHMDB
2,6-Ditert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-oneHMDB
4-Hydroxy-4-methyl-2,6-di-tert-butyl-2,5-cyclohexadienoneHMDB
BHT-quinolHMDB
Chemical FormulaC15H24O2
Average Molecular Mass236.355 g/mol
Monoisotopic Mass236.178 g/mol
CAS Registry Number10396-80-2
IUPAC Name2,6-di-tert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one
Traditional Name2,6-di-tert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(C)(O)C=C(C1=O)C(C)(C)C
InChI IdentifierInChI=1S/C15H24O2/c1-13(2,3)10-8-15(7,17)9-11(12(10)16)14(4,5)6/h8-9,17H,1-7H3
InChI KeyDQBHJILNHNRDTM-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
  • Tertiary alcohol
  • Cyclic ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • 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 Solubility0.1 g/LALOGPS
logP3.82ALOGPS
logP3.54ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)14.2ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity72.4 m³·mol⁻¹ChemAxon
Polarizability27.79 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-02os-4940000000-74d1c19f1a4219cc3a55Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0090000000-ded3d904ebb9d67ef04eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02u9-2690000000-9a90dc3b253d4ea9380aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-9610000000-375c5f29d6f71a6b2453Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-c382ade86833a96572f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-17a554389c5b5527c9f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07yr-3690000000-2df7a13aee3d603a41d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0190000000-7feaadbcc50ec3cbf0b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06si-9710000000-5709196b7a162be280fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9400000000-ec314e2f09fa22bf80afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-c0031dc201eac6b6350aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-c0031dc201eac6b6350aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ik9-0790000000-dea4db79a24e1bd0484dSpectrum
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 IDHMDB0166723
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID128880
ChEBI IDNot Available
PubChem Compound ID146102
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available