PROPIOPHENONE (CED0004920)

Record Information
Version1.0
Creation Date2016-05-19 02:24:05 UTC
Update Date2026-08-25 07:50:35 UTC
Accession NumberCHEM007315
Identification
Common NamePROPIOPHENONE
ClassSmall Molecule
Description
PROPIOPHENONE is an organic compound with the formula C9H10O and an average molecular weight of 134.18 g/mol. PROPIOPHENONE belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. In industrial contexts, it is utilized as a nutrient and a flavouring agent. The compound is identified in 30 recorded sources. Within electrical and electronic equipment, it is found in antennas, coils, auxiliary devices, communication cables or conductors, and conductors or conductive bodies characterised by the conductive materials, among 12 other sources. In the category of household cleaning and consumer products, it is present in bleaching agents, cigar cigarettes, pipe accessories, soap detergents, and perfumes within detergents and soaps, as well as one additional source. Regarding food, food processing and cookware, it is associated with food preservation, food contact materials, cellar tools, the preparation of wine or sparkling wine, and fermentation processes for beer. Additionally, PROPIOPHENONE is found in drinking water and water supply, as well as in indoor air during air, dust and atmospheric transport. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC9H10O
Average Molecular Mass134.175 g/mol
Monoisotopic Mass134.073 g/mol
CAS Registry Number93-55-0
IUPAC Name1-phenylpropan-1-one
Traditional Namepropiophenone
SMILESCCC(=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChI KeyKRIOVPPHQSLHCZ-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 Properties
PropertyValueSource
Water Solubility1.01 g/LALOGPS
logP2.15ALOGPS
logP2.23ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)16.69ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.09 m³·mol⁻¹ChemAxon
Polarizability15.16 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 Spectrumsplash10-0a4i-5900000000-0e0edfd808970dcb973bNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4i-6900000000-d7f1dd2a42332aa8bb1aNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4i-4900000000-416230789be4145ce902Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4i-5900000000-abf641e4be97c713405fNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4i-6900000000-d26de44f3cfd2a7ab948Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4i-5900000000-0e0edfd808970dcb973bNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4i-6900000000-d7f1dd2a42332aa8bb1aNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4i-4900000000-416230789be4145ce902Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4i-5900000000-abf641e4be97c713405fNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4i-6900000000-d26de44f3cfd2a7ab948Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0a4i-7900000000-d48b5635aff822e6c925Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-c733c9875852cc58e5adNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-3900000000-1b0ca46e0a08e9271fbeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0aor-9300000000-b6e50b58934df8c98b27Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0900000000-2c3837d6101714152288Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-1900000000-b37be97a35a288fcefe5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-056r-9500000000-9f03c6c90618e5558906Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-1900000000-20c9c602439758b1547fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052r-9800000000-1f09e927780c158e326eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fvl-9000000000-ae85cb123d62ab99eef0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-2900000000-9aa60896bb38e7d1b086Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0560-7900000000-3f9d33e429602f246e90Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9000000000-dd6e0ba51dd319f2c734Not 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
1601.0Log mg/kg[900:2800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
19Indoor airAir, dust & atmospheric transportNot Available
115Drinking waterDrinking water & water supplyNot Available
233BrushesPersonal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & 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
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
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
533Sparking PlugsElectrical & Electronic EquipmentNot Available
535Superconducting Magnets And Superconducting CoilsElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
540X Ray TubesElectrical & Electronic EquipmentNot Available
543Cellar ToolsFood, food processing & cookwareNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, 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
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
605Pest RepellantsAgriculture & 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
624Merry Go RoundsRecreation & sports surfacesNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
663Sanitary EquipmentWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSortase AQ8CM62Streptococcus mutansPredicted (SEA)5.13805
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)2.25763
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)87.1911
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)8.40772
Click to view 3D structureProtein-glutamine gamma-glutamyltransferaseQ7M0F8Cavia porcellusPredicted (SEA)1.16774
Click to view 3D structureLiver carboxylesterase 1P12337Oryctolagus cuniculusPredicted (SEA)0.389246
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)221.948
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)183.724
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)67.4953
Nicotinate phosphoribosyltransferase structureClick to view 3D structureNicotinate phosphoribosyltransferaseQ6XQN6HumansPredicted (SEA)1.32344
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)243.201
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)179.053
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)22.187
Click to view 3D structureProstaglandin G/H synthase 2P79208Ovis ariesPredicted (SEA)7.31783
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)156.633
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)626.375
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)152.351
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)396.019
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)42.8171
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)356.783
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)870.121
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)498.546
Polymerase acidic protein structureClick to view 3D structurePolymerase acidic proteinP03433Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)Predicted (SEA)0.389246
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)451.603
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)107.198
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available