1-Benzoylacetone (CED0032182)

Record Information
Version1.0
Creation Date2016-05-22 03:33:56 UTC
Update Date2026-08-17 21:37:29 UTC
Accession NumberCHEM016487
Identification
Common Name1-Benzoylacetone
ClassSmall Molecule
Description
1-Benzoylacetone is an organic compound with the formula C10H10O2 and an average molecular weight of 162.19 g/mol. 1-Benzoylacetone belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. It is further classified under the superclass of organic oxygen compounds and the class of organooxygen compounds. The compound serves industrial roles as a flavouring agent and a nutrient. It is identified in 18 recorded sources across several categories. Within electrical and electronic equipment, it is found in antennas, amplifiers, discharge lamps, electrically stimulated smoking devices, and conductors or conductive bodies characterised by the conductive materials. In the category of household cleaning and consumer products, it is present in bleaching agents, perfumes within soaps and detergents, cigar cigarettes, tobacco smoke filters, and other smoking requisites. Additionally, 1-Benzoylacetone is released from food, food processing, and cookware sources, specifically during fermentation processes for beer.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1-Phenyl-1,3-butanedioneMeSH
BenzoylacetoneMeSH
Chemical FormulaC10H10O2
Average Molecular Mass162.188 g/mol
Monoisotopic Mass162.068 g/mol
CAS Registry Number93-91-4
IUPAC Name1-phenylbutane-1,3-dione
Traditional Name1,3-butanedione, 1-phenyl-
SMILESCC(=O)CC(=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChI KeyCVBUKMMMRLOKQR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Butyrophenone
  • Aryl alkyl ketone
  • Benzoyl
  • 1,3-diketone
  • Benzenoid
  • 1,3-dicarbonyl compound
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Solubility1.08 g/LALOGPS
logP1.36ALOGPS
logP1.75ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)9.15ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.36 m³·mol⁻¹ChemAxon
Polarizability16.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-08fs-0900000000-2d1be0c061183a4578ecNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-1900000000-3242f455cef1f104a6bbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-4900000000-4c70213ff75c639b51e2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-1900000000-b98d8fa5756507fc2a28Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-3900000000-56515c6bb3f315f6171aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-056u-9400000000-45c056d36371d68fee0eNot 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
2464.0Log mg/kg[1400:4400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & 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
535Superconducting Magnets And Superconducting CoilsElectrical & Electronic EquipmentNot Available
536Superconductive Or Hyperconductive Conductors Cables Or Transmission LinesElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
625Racing SportsRecreation & sports surfacesNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)124.559
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)155.465
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)96.2995
Click to view 3D structureSortase AQ8CM62Streptococcus mutansPredicted (SEA)7.47353
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)3.34752
Click to view 3D structureProtein-glutamine gamma-glutamyltransferaseQ7M0F8Cavia porcellusPredicted (SEA)1.94623
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)12.1445
Histone deacetylase 2 structureClick to view 3D structureHistone deacetylase 2Q92769HumansPredicted (SEA)156.01
Polymerase acidic protein structureClick to view 3D structurePolymerase acidic proteinP03433Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)Predicted (SEA)0.389246
Nicotinate phosphoribosyltransferase structureClick to view 3D structureNicotinate phosphoribosyltransferaseQ6XQN6HumansPredicted (SEA)1.47914
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)71.3877
Click to view 3D structureLiver carboxylesterase 1P12337Oryctolagus cuniculusPredicted (SEA)0.467095
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)167.843
Click to view 3D structureLignostilbene alpha, beta-dioxygenaseO87171Sphingomonas paucimobilisPredicted (SEA)1.16774
Click to view 3D structureProcollagen-lysine,2-oxoglutarate 5-dioxygenase 2O00469HumansPredicted (SEA)0.311397
Histone deacetylase 3 structureClick to view 3D structureHistone deacetylase 3O15379HumansPredicted (SEA)155.231
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)229.344
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)194.156
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)28.3371
Click to view 3D structureProstaglandin G/H synthase 2P79208Ovis ariesPredicted (SEA)10.5875
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)91.8621
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)179.832
Click to view 3D structureMitochondrial import inner membrane translocase subunit TIM23P32897Saccharomyces cerevisiae S288cPredicted (SEA)17.2047
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)344.016
Solute carrier family 15 member 1 structureClick to view 3D structureSolute carrier family 15 member 1P46059HumansPredicted (SEA)25.8459
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 ID7166
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References