1,2,3,5-Tetramethylbenzene (CED0021215)

Record Information
Version1.0
Creation Date2016-05-19 03:59:01 UTC
Update Date2026-08-18 00:40:55 UTC
SynCED IDCED0021215
Secondary Accession Numbers
  • CHEM012632
Identification
Common Name1,2,3,5-Tetramethylbenzene
ClassSmall Molecule
Description
1,2,3,5-Tetramethylbenzene belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This compound has the chemical formula C10H14 and an average molecular weight of 134.22 g/mol. The substance is found in or released from 11 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, auxiliary devices, discharge lamps, electrodes, and conductors or conductive bodies characterised by the conductive materials. In the context of food, food processing, and cookware, it is linked to food preservation, food contact materials, fermentation processes for beer, and the preparation of wort. Additionally, it is present in polyethylene terephthalate plastics. Recorded routes of exposure for this compound include touch, oral, and inhalation.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
IsodureneMeSH
1235-TetramethylbenzeneChEMBL
Chemical FormulaC10H14
Average Molecular Mass134.222 g/mol
Monoisotopic Mass134.110 g/mol
CAS Registry Number527-53-7
IUPAC Name1,2,3,5-tetramethylbenzene
Traditional Name1,2,3,5-tetramethylbenzene
SMILESCC1=CC(C)=C(C)C(C)=C1
InChI IdentifierInChI=1S/C10H14/c1-7-5-8(2)10(4)9(3)6-7/h5-6H,1-4H3
InChI KeyBFIMMTCNYPIMRN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Properties
PropertyValueSource
Water Solubility0.031 g/LALOGPS
logP4.06ALOGPS
logP4.03ChemAxon
logS-3.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.22 m³·mol⁻¹ChemAxon
Polarizability17.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-156fa66da1b49dd1438dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-cd87710d46033c2710a4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0gb9-9400000000-c27346bde164014e75d2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0900000000-c38b05cf7b4361ebbfaeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0900000000-07c0cc659e9cbe6073d4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00lr-3900000000-4a117acdae94b6a9aab2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-924208aa3b10f87142d8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00n0-9200000000-e46fed79780619724f5cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00or-9100000000-94b2b2d62ca7587fbeb4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0900000000-f5fa2e4eafb73a2ce5efNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0900000000-f51d919a95a8d6471062Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fsi-4900000000-c800eb6f4aafdec0d53fNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
3209.0 Log mg/kg [1800:5700]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
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
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
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentPubChem
CEDs000507Auxiliary Devices?Auxiliary devices, such as capacitors, transformers, and circuit breakers, are integral components in various electronic systems.Electrical & Electronic EquipmentPubChem
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
CEDs000514Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.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
CEDs000521Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.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
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwarePubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000550Preparation Of Wort?The preparation of wort involves the extraction of sugars from malted grains, a crucial step in the brewing process.Food, food processing & cookwarePubChem
CEDs000579Manufacture Of Iron Or Steel?The manufacture of iron or steel involves various processes, including smelting, refining, and alloying, which can result in the release of synthetic chemicals and contaminants.Industrial manufacturing & chemical processingPubChem
CEDs000595Ships?Ships, as vehicles for international trade and transportation, can be significant sources of synthetic chemical contamination in marine environments.Marine, shipping & aquaculturePubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.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
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000630Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.Recreation & sports surfacesPubChem
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
CEDs000659Transfer Printing?Transfer printing is a process used to apply designs and patterns onto various substrates, commonly utilizing synthetic dyes and inks that can contain hazardous chemicals.Textiles, leather & furnishingsPubChem
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsPubChem
CEDs000669PFAS Fire Fighting Foam?PFAS fire fighting foam refers to a class of synthetic foams containing per- and polyfluoroalkyl substances (PFAS), which are designed to suppress flammable liquid fires.Fire suppression systems & agentsPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000686Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.Building & ConstructionPubChem
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
CEDs000697Submarines?Submarines, while essential for military and research purposes, can be a source of synthetic chemical contamination due to their use of various industrial chemicals.Marine, shipping & aquaculturePubChem
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsPubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
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
Porphobilinogen deaminase structureClick to view 3D structurePorphobilinogen deaminaseP08397HumansPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.3
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Cytochrome P450 2A6 structureClick to view 3D structureCytochrome P450 2A6P11509HumansPredicted (SEA)
Prediction Confidence Score
0.23
Applicability Domain
0.391
Statistical Significance
0.016
Supporting Reference Compounds
68
E-value
124.87
Click to view 3D structureCytochrome P450 2A5P20852Mus musculusPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.391
Statistical Significance
0.003
Supporting Reference Compounds
11
E-value
23.5105
Click to view 3D structureTaste receptor type 2 member 4Q9NYW5HumansPredicted (SEA)
Prediction Confidence Score
0.228
Applicability Domain
0.313
Statistical Significance
9.50e-04
Supporting Reference Compounds
2
E-value
7.39568
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.391
Statistical Significance
0.6378
Supporting Reference Compounds
793
E-value
4965.53
Corticotropin-releasing factor receptor 1 structureClick to view 3D structureCorticotropin-releasing factor receptor 1P34998HumansPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.289 Low confidence
Statistical Significance
0.0183
Supporting Reference Compounds
16
E-value
142.308
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.208
Applicability Domain
0.304
Statistical Significance
0.4939
Supporting Reference Compounds
472
E-value
3845.36
Gastrotropin structureClick to view 3D structureGastrotropinP51161HumansPredicted (SEA)
Prediction Confidence Score
0.207
Applicability Domain
0.207 Low confidence
Statistical Significance
0.0016
Supporting Reference Compounds
1
E-value
12.2223
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.269 Low confidence
Statistical Significance
0.4712
Supporting Reference Compounds
372
E-value
3668.1
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.269 Low confidence
Statistical Significance
0.4439
Supporting Reference Compounds
332
E-value
3456.12
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.273 Low confidence
Statistical Significance
0.4119
Supporting Reference Compounds
241
E-value
3206.77
Low molecular weight phosphotyrosine protein phosphatase structureClick to view 3D structureLow molecular weight phosphotyrosine protein phosphataseQ9D358Mus musculusPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.206 Low confidence
Statistical Significance
0.0054
Supporting Reference Compounds
2
E-value
41.805
Click to view 3D structureLow molecular weight phosphotyrosine protein phosphataseP41498Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.206 Low confidence
Statistical Significance
0.0054
Supporting Reference Compounds
2
E-value
41.805
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)
Prediction Confidence Score
0.202
Applicability Domain
0.24 Low confidence
Statistical Significance
0.3279
Supporting Reference Compounds
117
E-value
2552.36
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.269 Low confidence
Statistical Significance
0.5694
Supporting Reference Compounds
407
E-value
4432.81
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.205 Low confidence
Statistical Significance
0.7586
Supporting Reference Compounds
565
E-value
5905.33
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.205 Low confidence
Statistical Significance
0.8397
Supporting Reference Compounds
953
E-value
6537.0
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.269 Low confidence
Statistical Significance
0.4693
Supporting Reference Compounds
242
E-value
3653.85
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.225 Low confidence
Statistical Significance
0.5875
Supporting Reference Compounds
296
E-value
4573.64
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.226 Low confidence
Statistical Significance
0.8883
Supporting Reference Compounds
967
E-value
6915.58
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.269 Low confidence
Statistical Significance
0.3147
Supporting Reference Compounds
157
E-value
2449.76
NADPH--cytochrome P450 reductase structureClick to view 3D structureNADPH--cytochrome P450 reductaseP16435HumansPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.194 Low confidence
Statistical Significance
0.0016
Supporting Reference Compounds
1
E-value
12.8451
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.269 Low confidence
Statistical Significance
0.361
Supporting Reference Compounds
151
E-value
2810.43
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.222 Low confidence
Statistical Significance
0.5281
Supporting Reference Compounds
205
E-value
4111.45
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.269 Low confidence
Statistical Significance
0.422
Supporting Reference Compounds
172
E-value
3285.31
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10245
ChEBI IDNot Available
PubChem Compound ID10695
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available