1,3,5-Trimethylbenzene (CED0004615)

Record Information
Version1.0
Creation Date2016-05-19 03:01:13 UTC
Update Date2026-08-25 09:54:11 UTC
Accession NumberCHEM009253
Identification
Common Name1,3,5-Trimethylbenzene
ClassSmall Molecule
Description
1,3,5-Trimethylbenzene belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This compound has the formula C9H12 and an average molecular weight of 120.19 g/mol. Industrially, it is utilized as a fragrance and a solvent (PMC11467972, PMC12242276, PMC12693406), and it can occur as an industrial degradant or impurity. The compound is found in or released from 55 recorded sources across multiple sectors. Within electrical and electronic equipment, it is associated with antennas, amplifiers, coils, communication cables or conductors, and conductors or conductive bodies characterised by the conductive materials, among 19 others. In building and construction, it is found in ceilings, ladders, stairs and ramps, tents or canopies, and waterproofing sprays. Household cleaning and consumer products containing the compound include soap detergents, bleaching agents, cigar cigarettes, tobacco smoke filters, and perfumes within detergents and soaps. Environmental presence is noted in aquatic systems and sediments, including seawater, freshwater, surface water, and groundwater. It is also found in drinking water and water supply sources such as bottled water, tap water, desalinated water, and drinking water. Additionally, it appears in wastewater, sanitation, and biosolids, specifically in mine wastewater, industrial wastewater, wastewater treatment effluent, and unspecified wastewater, as well as five more sectors. Recorded routes of exposure for 1,3,5-Trimethylbenzene include oral, touch, and inhalation.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
3,5-DimethyltolueneChEBI
S-TrimethylbenzeneChEBI
Sym-trimethylbenzeneChEBI
1,3,5-TrimethylbenzeneKegg
1,3, 5-TrimethylbenzeneHMDB
1,3,5-Trimethyl-benzeneHMDB
1,3,5-Trimethylbenzene (mesitylene)HMDB
2,4,6-TrimethylbenzeneHMDB
Fleet-XHMDB
Mesitylene (acd/name 4.0)HMDB
TMBHMDB
TrimethylbenzolHMDB
MesityleneChEBI
Chemical FormulaC9H12
Average Molecular Mass120.192 g/mol
Monoisotopic Mass120.094 g/mol
CAS Registry Number108-67-8
IUPAC Name1,3,5-trimethylbenzene
Traditional Namemesitylene
SMILESCC1=CC(C)=CC(C)=C1
InChI IdentifierInChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3
InChI KeyAUHZEENZYGFFBQ-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 Descriptors
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 Solubility0.082 g/LALOGPS
logP3.64ALOGPS
logP3.51ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.18 m³·mol⁻¹ChemAxon
Polarizability15.23 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-0ab9-2900000000-57c888686dc5a578d8dcNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-05fr-0900000000-56ef0448d506c14ef73fNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00di-0900000000-32eb02542adfc0e008d1Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0ab9-4900000000-5c2bc7e7be9e0d07f7c2Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4i-4900000000-915fdce919b5b36327c3Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00di-0900000000-7fc3173c64973335f3c7Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0ab9-2900000000-57c888686dc5a578d8dcNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-05fr-0900000000-56ef0448d506c14ef73fNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00di-0900000000-32eb02542adfc0e008d1Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0ab9-4900000000-5c2bc7e7be9e0d07f7c2Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4i-4900000000-915fdce919b5b36327c3Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00di-0900000000-7fc3173c64973335f3c7Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00di-0900000000-6b57e5eae854addd4ad1Not AvailableView Spectrum
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 Spectrumsplash10-00di-0900000000-947f0670636ef7fc88f3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-9cc7ab69dc63f396e742Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05fr-2900000000-76731d9d1850e694a0f1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-739e30f0b8694ab8036cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-739e30f0b8694ab8036cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-1900000000-1c01c0976bf4a4033692Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-794ffb5dd5f7d8f3ef50Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-794ffb5dd5f7d8f3ef50Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-794ffb5dd5f7d8f3ef50Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-2900000000-3a49eb81f9ccb2de948aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05i0-4900000000-42ad21ea2b747ddce8edNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ar0-9200000000-c526c0debe1bcc9461d5Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2723.0Log mg/kg[1500:4800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
10InsecticidesAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
233BrushesPersonal care & cosmeticsNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
495CeilingsBuilding & ConstructionNot Available
498LaddersBuilding & ConstructionNot Available
500Stairs And RampsBuilding & ConstructionNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
512ContactsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
534Still Video CamerasElectrical & Electronic EquipmentNot Available
535Superconducting Magnets And Superconducting CoilsElectrical & Electronic EquipmentNot Available
536Superconductive Or Hyperconductive Conductors Cables Or Transmission LinesElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
540X Ray TubesElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
634BucklesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
648Nitro DyesTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

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)0.0778492
Click to view 3D structureCytochrome P450 2A5P20852Mus musculusPredicted (SEA)16.504
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)2050.86
Cytochrome P450 2A6 structureClick to view 3D structureCytochrome P450 2A6P11509HumansPredicted (SEA)121.289
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)2247.51
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)2070.17
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)889.194
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)1153.65
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)1744.83
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)5566.06
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)1502.41
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)3414.08
Click to view 3D structureAcetyl-CoA carboxylaseQ3V4E6Zea maysPredicted (SEA)37.9126
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)2155.57
C-C chemokine receptor type 8 structureClick to view 3D structureC-C chemokine receptor type 8P51685HumansPredicted (SEA)303.145
Carbonic anhydrase 3 structureClick to view 3D structureCarbonic anhydrase 3P07451HumansPredicted (SEA)1151.16
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)2488.06
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)6493.87
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)3514.35
C-C chemokine receptor type 1 structureClick to view 3D structureC-C chemokine receptor type 1P32246HumansPredicted (SEA)1741.64
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)3049.98
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)4353.72
Casein kinase II subunit alpha structureClick to view 3D structureCasein kinase II subunit alphaP68400HumansPredicted (SEA)6352.42
Click to view 3D structureGlucose-6-phosphate dehydrogenase-6-phosphogluconolactonaseQ9BHT9Plasmodium bergheiPredicted (SEA)1941.72
Gastrotropin structureClick to view 3D structureGastrotropinP51161HumansPredicted (SEA)23.744
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0041924
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00055604
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMesitylene
Chemspider ID7659
ChEBI ID34833
PubChem Compound ID7947
Kegg Compound IDC14508
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16549407