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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:43:16 UTC
Update Date2022-03-07 02:56:29 UTC
HMDB IDHMDB0040179
Secondary Accession Numbers
  • HMDB40179
Metabolite Identification
Common Name2,6-Di-tert-butyl-4-ethylphenol
Description2,6-Di-tert-butyl-4-ethylphenol, also known as nocrac m 17 or 4-ethyl-2,6-di-tert-butylphenol, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2,6-Di-tert-butyl-4-ethylphenol has been detected, but not quantified, in fruits and tea. This could make 2,6-di-tert-butyl-4-ethylphenol a potential biomarker for the consumption of these foods. 2,6-Di-tert-butyl-4-ethylphenol is a potentially toxic compound.
Structure
Data?1563863501
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 Weight234.377
Monoisotopic Molecular Weight234.198365454
IUPAC Name2,6-di-tert-butyl-4-ethylphenol
Traditional Name2,6-di-tert-butyl-4-ethylphenol
CAS Registry Number4130-42-1
SMILES
CCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C
InChI Identifier
InChI=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
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point43.5 - 45 °CNot Available
Boiling Point272.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2.12 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.678 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+157.95131661259
DarkChem[M-H]-156.81531661259
DeepCCS[M+H]+166.56530932474
DeepCCS[M-H]-164.20730932474
DeepCCS[M-2H]-197.09330932474
DeepCCS[M+Na]+172.65830932474
AllCCS[M+H]+151.232859911
AllCCS[M+H-H2O]+147.632859911
AllCCS[M+NH4]+154.532859911
AllCCS[M+Na]+155.432859911
AllCCS[M-H]-163.132859911
AllCCS[M+Na-2H]-163.532859911
AllCCS[M+HCOO]-164.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-Di-tert-butyl-4-ethylphenolCCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C1970.8Standard polar33892256
2,6-Di-tert-butyl-4-ethylphenolCCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C1632.6Standard non polar33892256
2,6-Di-tert-butyl-4-ethylphenolCCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C1587.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,6-Di-tert-butyl-4-ethylphenol,1TMS,isomer #1CCC1=CC(C(C)(C)C)=C(O[Si](C)(C)C)C(C(C)(C)C)=C11670.0Semi standard non polar33892256
2,6-Di-tert-butyl-4-ethylphenol,1TBDMS,isomer #1CCC1=CC(C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C11929.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-3490000000-bd4c8b0ab33e0ad072822017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol GC-MS (1 TMS) - 70eV, Positivesplash10-0006-3090000000-eeffdd2367330e3879b22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-014i-9480000000-238c93b5c7b9455981022014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 10V, Positive-QTOFsplash10-000i-0090000000-3d3fd1adb785ffe4f5842016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 20V, Positive-QTOFsplash10-000i-1390000000-2ca179b0cce3371a27aa2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 40V, Positive-QTOFsplash10-0uyi-9880000000-cbbff07824ab4e5964e52016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 10V, Negative-QTOFsplash10-001i-0090000000-cfa7a8abda79b0c14d6d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 20V, Negative-QTOFsplash10-001i-0090000000-654b2d2f76ae9c621a902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 40V, Negative-QTOFsplash10-0fsi-0490000000-3fb63b30a7d6a7cf25ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 10V, Positive-QTOFsplash10-009i-2950000000-9bff8030908f05ba15252021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 20V, Positive-QTOFsplash10-0adj-5910000000-cfaa9a532dab568c8cd72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 40V, Positive-QTOFsplash10-0bu3-9100000000-9304b4c45711ec418ffd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 10V, Negative-QTOFsplash10-001i-0090000000-f1c4c44a357353c9bd3c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 20V, Negative-QTOFsplash10-001i-0090000000-f1c4c44a357353c9bd3c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-4-ethylphenol 40V, Negative-QTOFsplash10-0uyi-0090000000-ca2310e42ed550b484822021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019891
KNApSAcK IDNot Available
Chemspider ID18924
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20087
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1516801
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.. .