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Record Information
Version1.0
Creation Date2014-09-11 05:22:37 UTC
Update Date2016-11-09 01:09:14 UTC
Accession NumberCHEM003878
Identification
Common Name2,6-Di-tert-butyl-4-ethylphenol
ClassSmall Molecule
Description2,6-Di-tert-butyl-4-ethylphenol is found in fruits. 2,6-Di-tert-butyl-4-ethylphenol is reported as a constituent of mango and green tea leaves.
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Food Toxin
  • Metabolite
  • Organic Compound
  • Plant Toxin
  • Synthetic Compound
Chemical Structure
Thumb
Synonyms
ValueSource
1-Hydroxy-4-ethyl-2, 6-di-tert-butylbenzeneHMDB
1-Hydroxy-4-ethyl-2,6-di-tert-butylbenzeneHMDB
2,6-Bis(1,1-dimethylethyl)-4-ethyl-phenolHMDB
2,6-Bis(1,1-dimethylethyl)-4-ethylphenolHMDB
2,6-Bis(1,1-dimethylethyl)-4-ethylphenol, 9ciHMDB
2,6-Di-t-butyl-4-ethylphenolHMDB
2,6-Di-tert-butyl-4-ethyl-phenolHMDB
4-Ethyl-2,6-di-tert-butylphenolHMDB
Ionol 2HMDB
Nocrac m 17HMDB
Nocrac m17HMDB
Phenol, 2,6-bis-(1.1-dimethylethyl)-4-ethylHMDB
Phenol, 2,6-di-tert-butyl-4-ethyl- (8ci)HMDB
Sandant 425HMDB
Yoshinox 250HMDB
Chemical FormulaC16H26O
Average Molecular Mass234.377 g/mol
Monoisotopic Mass234.198 g/mol
CAS Registry Number4130-42-1
IUPAC Name2,6-di-tert-butyl-4-ethylphenol
Traditional Name2,6-di-tert-butyl-4-ethylphenol
SMILESCCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C
InChI IdentifierInChI=1S/C16H26O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h9-10,17H,8H2,1-7H3
InChI KeyBVUXDWXKPROUDO-UHFFFAOYSA-N
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
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point43.5 - 45 °C
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0064 g/LALOGPS
logP5.6ALOGPS
logP5.72ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)11.57ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity75.01 m³·mol⁻¹ChemAxon
Polarizability29.28 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-014i-3490000000-bd4c8b0ab33e0ad07282View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS)splash10-0006-3090000000-eeffdd2367330e3879b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-3d3fd1adb785ffe4f584View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1390000000-2ca179b0cce3371a27aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uyi-9880000000-cbbff07824ab4e5964e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-cfa7a8abda79b0c14d6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-654b2d2f76ae9c621a90View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fsi-0490000000-3fb63b30a7d6a7cf25baView in MoNA
MSMass Spectrum (Electron Ionization)splash10-014i-9480000000-238c93b5c7b945598102View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0040179
FooDB IDFDB019891
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID18924
ChEBI IDNot Available
PubChem Compound ID20087
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.