3,3,5-Trimethylcyclohexanone (CED0026610)

Record Information
Version1.0
Creation Date2016-05-19 04:49:12 UTC
Update Date2026-08-25 13:48:33 UTC
Accession NumberCHEM015356
Identification
Common Name3,3,5-Trimethylcyclohexanone
ClassSmall Molecule
Description
3,3,5-Trimethylcyclohexanone belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This organic oxygen compound has the chemical formula C9H16O and an average molecular weight of 140.23 g/mol. In industrial settings, the compound serves multiple roles and uses, functioning as a flavouring, nutrient, solvent, plasticizer, corrosion inhibitor, and flow promoter. It has been identified in 11 recorded sources across various sectors. Within electrical and electronic equipment, it is associated with hybrid capacitors, fixed capacitors and their manufacture, gas filled discharge tubes with solid cathode, power cables, and superconductive or hyperconductive conductors cables or transmission lines. In the context of food, food processing and cookware, it is found in food contact materials, the processing of meats, and the preparation of wine or sparkling wine. Additionally, it is present in drinking water and water supply, as well as household cleaning and consumer products, specifically within tobacco smoke filters and perfumes used in soaps and detergents. Recorded routes of exposure to the compound include inhalation, oral ingestion, and touch. Regarding plastics, results have been inconclusive in poly(ether-sulfone) and polyamide.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Dihydro-isophoroneMeSH
Chemical FormulaC9H16O
Average Molecular Mass140.226 g/mol
Monoisotopic Mass140.120 g/mol
CAS Registry Number873-94-9
IUPAC Name3,3,5-trimethylcyclohexan-1-one
Traditional Name3,3,5-trimethylcyclohexan-1-one
SMILESCC1CC(=O)CC(C)(C)C1
InChI IdentifierInChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3
InChI KeyPOSWICCRDBKBMH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic 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 Solubility1.52 g/LALOGPS
logP2.2ALOGPS
logP2.36ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.82 m³·mol⁻¹ChemAxon
Polarizability16.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0900000000-0bf747a984ffbfb60b3dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-7900000000-873fc158c1196ce6d4c7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0537-9000000000-b724398c213da706b526Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-95b5b9c2517e091befd7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-e71b6ea7cef0cfdb991fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0076-9400000000-245a50a671b4b7c13a1aNot 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
2482.0Log mg/kg[1400:4400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
115Drinking waterDrinking water & water supplyNot Available
494Food contact materialsFood, food processing & cookwareNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
536Superconductive Or Hyperconductive Conductors Cables Or Transmission LinesElectrical & Electronic EquipmentNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
598Fertiliser DistributorsAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
635ButtonsTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
656Snap FastenersTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSerine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoformQ76MZ3Mus musculusPredicted (SEA)0.155698
Click to view 3D structureExtended-spectrum beta-lactamase PER-6D5HSX5Aeromonas allosaccharophilaPredicted (SEA)1.24559
Click to view 3D structureADC-14 proteinQ0VTR6Acinetobacter genomosp. 3Predicted (SEA)1.24559
Click to view 3D structureBeta-lactamase SHV-11Q7X575Escherichia coliPredicted (SEA)1.24559
Click to view 3D structureADC-16 proteinQ0VTR8Acinetobacter genomosp. 3Predicted (SEA)1.24559
Click to view 3D structureSynaptic vesicle glycoprotein 2AQ02563Rattus norvegicusPredicted (SEA)5.60514
Click to view 3D structureHemagglutininP03438Influenza A virus (strain A/X-31 H3N2)Predicted (SEA)17.049
Click to view 3D structureBeta-lactamase OXA-2P0A1V9Escherichia coliPredicted (SEA)1.71268
Click to view 3D structureBeta-lactamase pse-1Q2V0Y6Escherichia coliPredicted (SEA)1.71268
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)4497.04
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)4504.98
Beta-lactamase structureClick to view 3D structureBeta-lactamaseP05364Enterobacter cloacaePredicted (SEA)8.56341
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)734.118
Click to view 3D structureGamma-aminobutyric acid receptor subunit alpha-4P28471Rattus norvegicusPredicted (SEA)11.0546
Beta-lactamase TEM structureClick to view 3D structureBeta-lactamase TEMP62593Escherichia coliPredicted (SEA)12.4559
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)2469.61
Beta-lactamase structureClick to view 3D structureBeta-lactamaseP00807Staphylococcus aureusPredicted (SEA)4.9045
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)6811.65
Click to view 3D structureProgesterone receptorQ690N0Bos taurusPredicted (SEA)193.377
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)109.767
Click to view 3D structureLarge ribosomal subunit protein eL19AP0CX82Saccharomyces cerevisiae S288cPredicted (SEA)871.211
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)2240.97
Click to view 3D structureBeta-lactamase bla(BEL1)Q3SAW3Pseudomonas aeruginosaPredicted (SEA)3.34752
Click to view 3D structureBeta-lactamaseA8RR46Bacillus clausiiPredicted (SEA)3.34752
Click to view 3D structureBeta-lactamaseD2SSQ3Pseudomonas aeruginosaPredicted (SEA)3.34752
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 IDNot Available
ChEBI IDNot Available
PubChem Compound ID13398
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References