2,6-Di-tert-butyl-4-isopropylphenol (CED0044440)

Record Information
Version1.0
Creation Date2026-04-04 20:10:34 UTC
Update Date2026-08-19 22:07:46 UTC
SynCED IDCED0044440
Secondary Accession Numbers
  • CHEM080742
Identification
Common Name2,6-Di-tert-butyl-4-isopropylphenol
ClassSmall Molecule
Description
2,6-Di-tert-butyl-4-isopropylphenol belongs to the cumenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C17H28O and an average molecular weight of 248.41 g/mol.
Contaminant Type
  • Tertiary butyl phenols
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC17H28O
Average Molecular Mass248.410 g/mol
Monoisotopic Mass248.214 g/mol
CAS Registry Number5427-03-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C
InChI IdentifierInChI=1/C17H28O/c1-11(2)12-9-13(16(3,4)5)15(18)14(10-12)17(6,7)8/h9-11,18H,1-8H3
InChI KeyKSPSGLZRAWUOKJ-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
1365.0 Log mg/kg [770:2400]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
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
Click to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP12527Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.389
Applicability Domain
0.412
Statistical Significance
0.0016
Supporting Reference Compounds
78
E-value
12.3002
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2Q05769Mus musculusPredicted (SEA)
Prediction Confidence Score
0.378
Applicability Domain
0.412
Statistical Significance
8.10e-04
Supporting Reference Compounds
43
E-value
6.30579
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)
Prediction Confidence Score
0.375
Applicability Domain
0.412
Statistical Significance
0.002
Supporting Reference Compounds
136
E-value
15.6477
Click to view 3D structureReverse transcriptaseQ06347Human immunodeficiency virus 2Predicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.333
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.323
Applicability Domain
0.389
Statistical Significance
0.0095
Supporting Reference Compounds
201
E-value
73.8789
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.368
Statistical Significance
0.0138
Supporting Reference Compounds
106
E-value
107.821
Tyrosinase structureClick to view 3D structureTyrosinaseP14679HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.56
Statistical Significance
0.0025
Supporting Reference Compounds
29
E-value
19.2288
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.56
Statistical Significance
0.1002
Supporting Reference Compounds
472
E-value
779.893
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 structureClick to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 1P04191Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.44
Statistical Significance
3.10e-04
Supporting Reference Compounds
15
E-value
2.41333
Short transient receptor potential channel 4 structureClick to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.44
Statistical Significance
0.0631
Supporting Reference Compounds
128
E-value
491.618
Polyunsaturated fatty acid lipoxygenase ALOX15 structureClick to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX15P12530Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.31
Statistical Significance
0.0098
Supporting Reference Compounds
47
E-value
75.9808
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.367
Statistical Significance
0.0462
Supporting Reference Compounds
146
E-value
359.663
Click to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX15P16050HumansPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.333
Statistical Significance
0.0133
Supporting Reference Compounds
46
E-value
103.851
Polyunsaturated fatty acid lipoxygenase ALOX12 structureClick to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX12P18054HumansPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.333
Statistical Significance
0.0102
Supporting Reference Compounds
31
E-value
79.7954
Beta-2 adrenergic receptor structureClick to view 3D structureBeta-2 adrenergic receptorP07550HumansPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.27 Low confidence
Statistical Significance
0.185
Supporting Reference Compounds
258
E-value
1440.44
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 2P11507Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.233 Low confidence
Statistical Significance
9.30e-04
Supporting Reference Compounds
1
E-value
7.23998
Click to view 3D structurerRNA adenine N-6-methyltransferaseP02979Staphylococcus aureusPredicted (SEA)
Prediction Confidence Score
0.231
Applicability Domain
0.231 Low confidence
Statistical Significance
0.0013
Supporting Reference Compounds
1
E-value
9.88685
Click to view 3D structure23S rRNA methylase leader peptideP10739Escherichia coliPredicted (SEA)
Prediction Confidence Score
0.231
Applicability Domain
0.231 Low confidence
Statistical Significance
0.0013
Supporting Reference Compounds
1
E-value
9.88685
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.231
Applicability Domain
0.283 Low confidence
Statistical Significance
0.3112
Supporting Reference Compounds
487
E-value
2422.98
Click to view 3D structureBeta-2 adrenergic receptorQ28044Bos taurusPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.27 Low confidence
Statistical Significance
0.0028
Supporting Reference Compounds
16
E-value
21.8756
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.31
Statistical Significance
0.4541
Supporting Reference Compounds
686
E-value
3534.9
Click to view 3D structureL-lactate dehydrogenase B chainP16125Mus musculusPredicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.227 Low confidence
Statistical Significance
3.10e-04
Supporting Reference Compounds
1
E-value
2.41333
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.276 Low confidence
Statistical Significance
0.1194
Supporting Reference Compounds
201
E-value
929.598
Serine protease hepsin structureClick to view 3D structureSerine protease hepsinP05981HumansPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.5
Statistical Significance
0.0478
Supporting Reference Compounds
37
E-value
371.808
Click to view 3D structureTaste receptor type 2 member 50P59544HumansPredicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.225 Low confidence
Statistical Significance
0.002
Supporting Reference Compounds
1
E-value
15.8812
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available