2,4-Di-tert-butyl-6-ethylphenol (CED0114348)

Record Information
Version1.0
Creation Date2026-04-04 08:22:10 UTC
Update Date2026-05-20 19:35:18 UTC
SynCED IDCED0114348
Secondary Accession Numbers
  • CHEM073040
Identification
Common Name2,4-Di-tert-butyl-6-ethylphenol
ClassSmall Molecule
Description
2,4-Di-tert-butyl-6-ethylphenol belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. It is categorized under the benzenoids superclass. This compound has the formula C16H26O1 and an average molecular weight of 234.38 g/mol.
Contaminant Type
  • Tertiary butyl phenols
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC16H26O1
Average Molecular Mass234.383 g/mol
Monoisotopic Mass234.198 g/mol
CAS Registry Number6287-47-4
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCC1=C(O)C(=CC(=C1)C(C)(C)C)C(C)(C)C
InChI IdentifierInChI=1S/C16H26O/c1-8-11-9-12(15(2,3)4)10-13(14(11)17)16(5,6)7/h9-10,17H,8H2,1-7H3
InChI KeyBNCIXFRSNPPDBZ-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
1279.0 Log mg/kg [720:2300]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000491Industrial manufacturing & chemical processingNot Available
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2Q05769Mus musculusPredicted (SEA)
Prediction Confidence Score
0.321
Applicability Domain
0.341
Statistical Significance
0.0016
Supporting Reference Compounds
43
E-value
12.7673
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.341
Statistical Significance
0.0062
Supporting Reference Compounds
136
E-value
48.2665
Click to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP12527Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.333
Statistical Significance
0.0044
Supporting Reference Compounds
78
E-value
33.9423
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.341
Statistical Significance
0.0197
Supporting Reference Compounds
201
E-value
153.597
Short transient receptor potential channel 4 structureClick to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.379
Statistical Significance
0.0521
Supporting Reference Compounds
128
E-value
405.672
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.433
Statistical Significance
0.1526
Supporting Reference Compounds
472
E-value
1188.29
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 structureClick to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 1P04191Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.379
Statistical Significance
3.70e-04
Supporting Reference Compounds
15
E-value
2.88042
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.302
Statistical Significance
0.0448
Supporting Reference Compounds
106
E-value
349.076
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.372
Statistical Significance
0.0359
Supporting Reference Compounds
146
E-value
279.868
Tyrosinase structureClick to view 3D structureTyrosinaseP14679HumansPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.433
Statistical Significance
0.0067
Supporting Reference Compounds
29
E-value
52.3147
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 2P11507Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.242
Applicability Domain
0.242 Low confidence
Statistical Significance
7.60e-04
Supporting Reference Compounds
1
E-value
5.91654
Retinoic acid receptor RXR-alpha structureClick to view 3D structureRetinoic acid receptor RXR-alphaP19793HumansPredicted (SEA)
Prediction Confidence Score
0.242
Applicability Domain
0.315
Statistical Significance
0.0203
Supporting Reference Compounds
82
E-value
158.423
Polyunsaturated fatty acid lipoxygenase ALOX12 structureClick to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX12P18054HumansPredicted (SEA)
Prediction Confidence Score
0.241
Applicability Domain
0.343
Statistical Significance
0.0076
Supporting Reference Compounds
31
E-value
59.4768
Click to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX15P16050HumansPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.343
Statistical Significance
0.0117
Supporting Reference Compounds
46
E-value
90.85
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.286 Low confidence
Statistical Significance
0.2404
Supporting Reference Compounds
487
E-value
1871.88
5-hydroxytryptamine receptor 1D structureClick to view 3D structure5-hydroxytryptamine receptor 1DP28221HumansPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.286 Low confidence
Statistical Significance
0.2147
Supporting Reference Compounds
365
E-value
1671.58
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.286 Low confidence
Statistical Significance
0.1835
Supporting Reference Compounds
343
E-value
1428.61
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)
Prediction Confidence Score
0.228
Applicability Domain
0.238 Low confidence
Statistical Significance
0.196
Supporting Reference Compounds
226
E-value
1525.84
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)
Prediction Confidence Score
0.228
Applicability Domain
0.238 Low confidence
Statistical Significance
0.1964
Supporting Reference Compounds
227
E-value
1528.8
Alpha-1A adrenergic receptor structureClick to view 3D structureAlpha-1A adrenergic receptorP35348HumansPredicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.286 Low confidence
Statistical Significance
0.3005
Supporting Reference Compounds
376
E-value
2339.21
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.286 Low confidence
Statistical Significance
0.4905
Supporting Reference Compounds
686
E-value
3818.27
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.286 Low confidence
Statistical Significance
0.3624
Supporting Reference Compounds
536
E-value
2821.49
5-hydroxytryptamine receptor 1B structureClick to view 3D structure5-hydroxytryptamine receptor 1BP28222HumansPredicted (SEA)
Prediction Confidence Score
0.223
Applicability Domain
0.286 Low confidence
Statistical Significance
0.3323
Supporting Reference Compounds
337
E-value
2586.93
CDGSH iron-sulfur domain-containing protein 1 structureClick to view 3D structureCDGSH iron-sulfur domain-containing protein 1Q9NZ45HumansPredicted (SEA)
Prediction Confidence Score
0.223
Applicability Domain
0.333
Statistical Significance
0.0055
Supporting Reference Compounds
22
E-value
42.7392
Click to view 3D structureThioredoxin reductase 2, mitochondrialQ9Z0J5Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.222 Low confidence
Statistical Significance
2.60e-04
Supporting Reference Compounds
1
E-value
2.02408
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available