O-isobutyltoluene (CED0187885)

Record Information
Version1.0
Creation Date2026-04-05 03:37:30 UTC
Update Date2026-04-05 03:37:30 UTC
SynCED IDCED0187885
Secondary Accession Numbers
  • CHEM091627
Identification
Common NameO-isobutyltoluene
ClassSmall Molecule
Description
O-isobutyltoluene is an organic compound with the formula C11H16. O-isobutyltoluene belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. It is further classified under the superclass of benzenoids.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC11H16
Average Molecular MassNot Available
Monoisotopic Mass148.125 g/mol
CAS Registry Number36301-29-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1/C11H16/c1-9(2)8-11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3
InChI KeyXNMPJDZAHSMAMN-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
2774.0 Log mg/kg [1600:4900]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
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
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000631Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.Textiles, leather & furnishingsPubChem
CEDs000633Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.Textiles, leather & furnishingsPubChem
CEDs000648Nitro Dyes?Nitro dyes are synthetic colorants that contain nitro groups (-NO2) in their chemical structure.Textiles, leather & furnishingsPubChem
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementPubChem
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
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
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 structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.308
Applicability Domain
0.345
Statistical Significance
0.0165
Supporting Reference Compounds
203
E-value
128.451
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.345
Statistical Significance
0.0366
Supporting Reference Compounds
297
E-value
285.162
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.333
Statistical Significance
0.0718
Supporting Reference Compounds
686
E-value
558.646
Click to view 3D structureTrace amine-associated receptor 1Q8HZ64Macaca mulattaPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.345
Statistical Significance
4.20e-04
Supporting Reference Compounds
8
E-value
3.26967
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.345
Statistical Significance
0.0542
Supporting Reference Compounds
451
E-value
421.631
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.284
Applicability Domain
0.345
Statistical Significance
0.0743
Supporting Reference Compounds
593
E-value
578.342
Trace amine-associated receptor 1 structureClick to view 3D structureTrace amine-associated receptor 1Q96RJ0HumansPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.345
Statistical Significance
0.0072
Supporting Reference Compounds
63
E-value
56.0514
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.345
Statistical Significance
0.0728
Supporting Reference Compounds
506
E-value
566.509
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.297 Low confidence
Statistical Significance
0.157
Supporting Reference Compounds
955
E-value
1221.92
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.333
Statistical Significance
0.3296
Supporting Reference Compounds
1498
E-value
2566.14
Click to view 3D structureTrace amine-associated receptor 1Q923Y9Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.345
Statistical Significance
0.0027
Supporting Reference Compounds
18
E-value
21.2528
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.297 Low confidence
Statistical Significance
0.1472
Supporting Reference Compounds
823
E-value
1145.94
Click to view 3D structureNorepinephrine transporterQ9WTR4Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.297 Low confidence
Statistical Significance
0.0216
Supporting Reference Compounds
112
E-value
167.921
Alpha-2B adrenergic receptor structureClick to view 3D structureAlpha-2B adrenergic receptorP18089HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.297 Low confidence
Statistical Significance
0.0738
Supporting Reference Compounds
340
E-value
574.683
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.297 Low confidence
Statistical Significance
0.1056
Supporting Reference Compounds
487
E-value
821.932
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP08909RatPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.345
Statistical Significance
0.0594
Supporting Reference Compounds
185
E-value
462.424
Trace amine-associated receptor 1 structureClick to view 3D structureTrace amine-associated receptor 1Q923Y8Mus musculusPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.345
Statistical Significance
0.0026
Supporting Reference Compounds
18
E-value
20.2408
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.345
Statistical Significance
0.099
Supporting Reference Compounds
380
E-value
770.396
Click to view 3D structure5-hydroxytryptamine receptor 2BP30994Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.345
Statistical Significance
0.0091
Supporting Reference Compounds
40
E-value
71.232
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.341
Statistical Significance
0.1768
Supporting Reference Compounds
527
E-value
1376.69
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21396Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0213
Supporting Reference Compounds
66
E-value
166.13
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.323
Statistical Significance
0.1839
Supporting Reference Compounds
562
E-value
1432.04
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.297 Low confidence
Statistical Significance
0.1194
Supporting Reference Compounds
373
E-value
929.286
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0455
Supporting Reference Compounds
136
E-value
353.903
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.297 Low confidence
Statistical Significance
0.1655
Supporting Reference Compounds
541
E-value
1288.64
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available