(1,1-Dimethylbutyl)benzene (CED0087661)

Record Information
Version1.0
Creation Date2026-04-06 03:01:40 UTC
Update Date2026-04-17 15:59:30 UTC
SynCED IDCED0087661
Secondary Accession Numbers
  • CHEM115991
Identification
Common Name(1,1-Dimethylbutyl)benzene
ClassSmall Molecule
Description
(1,1-Dimethylbutyl)benzene is an organic compound with the formula C12H18 and an average molecular weight of 162.28 g/mol. (1,1-Dimethylbutyl)benzene belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. This substance is found in or released from three recorded sources, including food contact materials used in food, food processing, and cookware, as well as household cleaning and consumer products such as tobacco smoke filters and cigar cigarettes. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC12H18
Average Molecular Mass162.276 g/mol
Monoisotopic Mass162.141 g/mol
CAS Registry Number1985-57-5
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCC(C)(C)C1=CC=CC=C1
InChI IdentifierInChI=1S/C12H18/c1-4-10-12(2,3)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3
InChI KeyPIUUDKDOAUICQP-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
2861.0 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
CEDs000494Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.Food, food processing & cookwareNot Available
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentPubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
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
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.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
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
Click to view 3D structurePancreatic alpha-amylaseP00689Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.325
Statistical Significance
3.90e-04
Supporting Reference Compounds
2
E-value
3.03612
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.325
Statistical Significance
0.0451
Supporting Reference Compounds
373
E-value
351.178
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.325
Statistical Significance
0.0522
Supporting Reference Compounds
385
E-value
406.762
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.325
Statistical Significance
0.0385
Supporting Reference Compounds
310
E-value
299.486
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.325
Statistical Significance
0.0379
Supporting Reference Compounds
297
E-value
294.815
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.366
Statistical Significance
0.1015
Supporting Reference Compounds
562
E-value
790.403
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.316
Statistical Significance
0.3083
Supporting Reference Compounds
1498
E-value
2400.32
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.343
Statistical Significance
0.1233
Supporting Reference Compounds
527
E-value
960.114
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.343
Statistical Significance
0.0418
Supporting Reference Compounds
203
E-value
325.254
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.325
Statistical Significance
0.0122
Supporting Reference Compounds
98
E-value
94.8204
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.324
Statistical Significance
0.3933
Supporting Reference Compounds
1538
E-value
3061.5
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.316
Statistical Significance
0.3118
Supporting Reference Compounds
1130
E-value
2427.03
Click to view 3D structureMuscarinic acetylcholine receptor M1Q8WMX0Bos taurusPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.325
Statistical Significance
0.0022
Supporting Reference Compounds
18
E-value
16.8154
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.3
Statistical Significance
0.1905
Supporting Reference Compounds
861
E-value
1483.34
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.282 Low confidence
Statistical Significance
0.2666
Supporting Reference Compounds
1103
E-value
2075.77
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.282 Low confidence
Statistical Significance
0.0938
Supporting Reference Compounds
266
E-value
729.992
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.282 Low confidence
Statistical Significance
0.2829
Supporting Reference Compounds
955
E-value
2202.51
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.26 Low confidence
Statistical Significance
0.1482
Supporting Reference Compounds
451
E-value
1153.8
Trace amine-associated receptor 1 structureClick to view 3D structureTrace amine-associated receptor 1Q96RJ0HumansPredicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.258 Low confidence
Statistical Significance
0.0262
Supporting Reference Compounds
63
E-value
204.276
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.379
Statistical Significance
0.0297
Supporting Reference Compounds
102
E-value
231.601
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)
Prediction Confidence Score
0.246
Applicability Domain
0.316
Statistical Significance
0.4099
Supporting Reference Compounds
825
E-value
3191.04
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.26 Low confidence
Statistical Significance
0.2271
Supporting Reference Compounds
506
E-value
1767.8
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.26 Low confidence
Statistical Significance
0.236
Supporting Reference Compounds
593
E-value
1837.16
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)
Prediction Confidence Score
0.242
Applicability Domain
0.3
Statistical Significance
0.2747
Supporting Reference Compounds
532
E-value
2138.28
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)
Prediction Confidence Score
0.242
Applicability Domain
0.3
Statistical Significance
0.2031
Supporting Reference Compounds
427
E-value
1581.12
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available