Phenol, 2,4-bis(1,1-dimethylethyl)-5-pentadecyl- (CED0060698)

Record Information
Version1.0
Creation Date2026-04-05 10:20:53 UTC
Update Date2026-08-31 14:51:43 UTC
SynCED IDCED0060698
Secondary Accession Numbers
  • CHEM099134
Identification
Common NamePhenol, 2,4-bis(1,1-dimethylethyl)-5-pentadecyl-
ClassSmall Molecule
Description
Phenol, 2,4-bis(1,1-dimethylethyl)-5-pentadecyl- belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. It is categorized under the superclass of benzenoids. This compound has the chemical formula C29H52O and an average molecular weight of 416.73 g/mol.
Contaminant Type
  • Tertiary butyl phenols
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC29H52O
Average Molecular Mass416.734 g/mol
Monoisotopic Mass416.402 g/mol
CAS Registry Number32360-04-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCCCCCCCCCCCC1=CC(O)=C(C=C1C(C)(C)C)C(C)(C)C
InChI IdentifierInChI=1S/C29H52O/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22-27(30)26(29(5,6)7)23-25(24)28(2,3)4/h22-23,30H,8-21H2,1-7H3
InChI KeySOHBNMLQQDWLAV-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
2853.0 Log mg/kg [1600:5100]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 structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)
Prediction Confidence Score
0.378
Applicability Domain
0.378
Statistical Significance
5.20e-04
Supporting Reference Compounds
1
E-value
4.04816
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.486
Statistical Significance
0.0039
Supporting Reference Compounds
182
E-value
30.6726
3-oxoacyl-[acyl-carrier-protein] synthase 1 structureClick to view 3D structure3-oxoacyl-[acyl-carrier-protein] synthase 1P9WQD9Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.364
Statistical Significance
8.00e-05
Supporting Reference Compounds
1
E-value
0.622794
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 structureClick to view 3D structure1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1P08487Bos taurusPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.347
Statistical Significance
3.40e-04
Supporting Reference Compounds
3
E-value
2.64687
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.335
Applicability Domain
0.378
Statistical Significance
0.0184
Supporting Reference Compounds
506
E-value
143.165
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.321
Applicability Domain
0.378
Statistical Significance
0.0336
Supporting Reference Compounds
593
E-value
261.729
Click to view 3D structureInhibin alpha chainP05111HumansPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.32
Statistical Significance
1.80e-04
Supporting Reference Compounds
1
E-value
1.40129
Tyrosinase structureClick to view 3D structureTyrosinaseP14679HumansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.486
Statistical Significance
8.50e-04
Supporting Reference Compounds
29
E-value
6.61718
Troponin C, slow skeletal and cardiac muscles structureClick to view 3D structureTroponin C, slow skeletal and cardiac musclesP63316HumansPredicted (SEA)
Prediction Confidence Score
0.318
Applicability Domain
0.318
Statistical Significance
5.80e-04
Supporting Reference Compounds
2
E-value
4.51525
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.318
Applicability Domain
0.405
Statistical Significance
0.0106
Supporting Reference Compounds
201
E-value
82.6759
Click to view 3D structureTransient receptor potential cation channel subfamily A member 1Q6RI86Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.339
Statistical Significance
0.0016
Supporting Reference Compounds
56
E-value
12.4559
Click to view 3D structureTransient receptor potential cation channel subfamily M member 8Q8R455Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.339
Statistical Significance
5.80e-04
Supporting Reference Compounds
23
E-value
4.51525
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.32
Statistical Significance
0.0072
Supporting Reference Compounds
104
E-value
56.1293
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.378
Statistical Significance
0.0342
Supporting Reference Compounds
451
E-value
266.089
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.32
Statistical Significance
0.018
Supporting Reference Compounds
200
E-value
139.817
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.32
Statistical Significance
0.0155
Supporting Reference Compounds
175
E-value
120.588
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.378
Statistical Significance
0.0523
Supporting Reference Compounds
487
E-value
407.074
Transient receptor potential cation channel subfamily V member 2 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.32
Statistical Significance
0.0028
Supporting Reference Compounds
21
E-value
21.7978
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.378
Statistical Significance
0.0174
Supporting Reference Compounds
201
E-value
135.613
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.318
Statistical Significance
0.0013
Supporting Reference Compounds
15
E-value
9.88685
Click to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX15P16050HumansPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.486
Statistical Significance
0.0025
Supporting Reference Compounds
46
E-value
19.4623
Click to view 3D structureTyrosinaseO42713Agaricus bisporusPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.486
Statistical Significance
0.0025
Supporting Reference Compounds
39
E-value
19.8516
Short transient receptor potential channel 4 structureClick to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.467
Statistical Significance
0.017
Supporting Reference Compounds
128
E-value
132.032
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.32
Statistical Significance
0.0099
Supporting Reference Compounds
83
E-value
77.0707
Click to view 3D structureAcetylcholinesteraseO42275Electrophorus electricusPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.347
Statistical Significance
0.044
Supporting Reference Compounds
206
E-value
342.926
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available