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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:36:03 UTC
Update Date2018-05-19 23:56:58 UTC
HMDB IDHMDB0033826
Secondary Accession Numbers
  • HMDB33826
Metabolite Identification
Common Name2,6-Di-tert-butyl-4-methylphenol
Description2,6-Di-tert-butyl-4-methylphenol is found in soft-necked garlic. Antioxidant, used in cosmetics, foods and pharmaceuticals.Butylated hydroxytoluene (BHT), also known as butylhydroxytoluene, is a lipophilic (fat-soluble) organic compound that is primarily used as an antioxidant food additive (E number E321) as well as an antioxidant additive in cosmetics, pharmaceuticals, jet fuels, rubber, petroleum products, electrical transformer oil, and embalming fluid. (Wikipedia).
Structure
Thumb
Synonyms
ValueSource
2,6-Bis(1,1-dimethylethyl)-4-methylphenolChEBI
2,6-Di-t-butyl-4-methylphenolChEBI
2,6-Di-tert-butyl-1-hydroxy-4-methylbenzeneChEBI
2,6-Di-tert-butyl-4-cresolChEBI
2,6-Di-tert-butyl-P-cresolChEBI
BHTChEBI
Butylated hydroxytolueneChEBI
ButylhydroxytolueneChEBI
2,6-Bis(1,1-dimethylethyl)-4-methylphenol, 9ciHMDB
2,6-Di-tert-butyl-P-cresol, 8ciHMDB
Butyl hydroxy tolueneHMDB
e321HMDB
FEMA 2184HMDB
IonolHMDB
PopolHMDB
2,6 Di t butyl 4 methylphenolMeSH
4-Methyl-2,6-ditertbutylphenolMeSH
Hydroxytoluene, butylatedMeSH
Ionol (BHT)MeSH
2,6 Di tert butyl P cresolMeSH
4 Methyl 2,6 ditertbutylphenolMeSH
DibunolMeSH
Chemical FormulaC15H24O
Average Molecular Weight220.3505
Monoisotopic Molecular Weight220.18271539
IUPAC Name2,6-di-tert-butyl-4-methylphenol
Traditional Nameional
CAS Registry Number128-37-0
SMILES
CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C
InChI Identifier
InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
InChI KeyNLZUEZXRPGMBCV-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • P-cresol
  • Toluene
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point71 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0006 mg/mL at 25 °CNot Available
LogP5.10Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.015 g/LALOGPS
logP5.25ALOGPS
logP5.27ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)11.6ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity70.41 m³·mol⁻¹ChemAxon
Polarizability27.35 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-2190000000-9fbadde6214d71846540View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-7490000000-b8f13a22c093b1883667View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-8590000000-bb65eb9156b08a98eb13View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-4490000000-a19c5b42b06567024d6fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-3490000000-ddeff8b438c2941c327eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-2190000000-9fbadde6214d71846540View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-7490000000-b8f13a22c093b1883667View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-8590000000-bb65eb9156b08a98eb13View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-4490000000-a19c5b42b06567024d6fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-3490000000-ddeff8b438c2941c327eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4890000000-937a0d7c9f6bc6884917View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00fr-3190000000-b316f5f5da9b2ca1a836View in MoNA
LC-MS/MSLC-MS/MS Spectrum - DI-ESI-qTof , Negativesplash10-0gb9-0090000000-beb559334e11b52a6a6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-f5adfac3bff91424bb5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1490000000-16fb4ab4552b3f6dc2d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-3920000000-413f3c2e53c1dfbc97f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-361c47d317a34fbbf403View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-27b24d01f4d65ae3d8ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0970000000-c5d8c2d3517a4486f6c2View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4i-7790000000-b645e922d4fa7b593cbcView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not Quantified Adult (>18 years old)Male
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011992
KNApSAcK IDC00042069
Chemspider ID13835296
KEGG Compound IDC14693
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkButylated_hydroxytoluene
METLIN IDNot Available
PubChem Compound31404
PDB IDNot Available
ChEBI ID34247
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .