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2,6-Di-tert-butyl-4-methylphenol (PC001149)

Record Information
Version1.0
Creation date2018-05-02 10:45:39 UTC
Update date2018-05-04 14:28:16 UTC
FoodComEx IDPC001149
FoodDB RecordFDB011992
Chemical Information
Name2,6-Di-tert-butyl-4-methylphenol
DescriptionAntioxidant, 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. 2,6-Di-tert-butyl-4-methylphenol is found in soft-necked garlic.
CAS Number128-37-0
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
2,6-Bis(1,1-dimethylethyl)-4-methylphenolChEBI
2,6-Bis(1,1-dimethylethyl)-4-methylphenol, 9CIdb_source
2,6-Di-t-butyl-4-methylphenolmanual
2,6-Di-tert-butyl-1-hydroxy-4-methylbenzeneChEBI
2,6-Di-tert-butyl-4-cresolChEBI
2,6-Di-tert-butyl-P-cresolChEBI
2,6-Di-tert-butyl-p-cresol, 8CIdb_source
BHTdb_source
Butyl hydroxy toluenedb_source
Butylated hydroxytoluenedb_source
Butylhydroxytoluenemanual
E321db_source
FEMA 2184db_source
Ionoldb_source
Popoldb_source
Chemical FormulaC15H24O
IUPAC name2,6-di-tert-butyl-4-methylphenol
InChI IdentifierInChI=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
Isomeric SMILESCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C
Average Molecular Weight220.3505
Monoisotopic Molecular Weight220.18271539
Chemical Taxonomy
Description 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
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logP5.10TSCATS
Experimental Water Solubility0.0006 mg/mL at 25 oCINUI,H et al. (1979A)
Melting PointMp 71°DFC
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity Available1 to 2 mg
Delivery Time2 weeks
Storage Formsolid
Storage Conditions4°C
StabilityNot Available
Purityunknown
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Augustin ScalbertInternational Agency for Research on Cancer (IARC), Biomarkers Group, 150 cours Albert Thomas, Lyon, FR, 69372scalberta@iarc.fr
Commercial Vendors
AKSci J10861
AKSci J93012
AKSci L133
Cayman Chemical 89910
Glentham GK4584
MetaSci HMDB0033826
MP Biomedicals HMDB0033826
Toronto Research Chemicals D429480