Ethanone, 2,2-dimethoxy-1,2-diphenyl- (CED0177815)

Record Information
Version1.0
Creation Date2016-05-19 03:33:49 UTC
Update Date2026-08-19 15:32:20 UTC
Accession NumberCHEM011152
Identification
Common NameEthanone, 2,2-dimethoxy-1,2-diphenyl-
ClassSmall Molecule
Description
Ethanone, 2,2-dimethoxy-1,2-diphenyl- is an organic compound with the formula C16H16O3 and an average molecular weight of 256.30 g/mol. Ethanone, 2,2-dimethoxy-1,2-diphenyl- belongs to the benzoins, a subclass of stilbenes within the organic compounds. In an industrial context, this substance is utilized as a deodorizer, a surface modifier, and as photosensitizers. The compound is associated with 17 recorded sources. These include drinking water and water supply systems, specifically drinking water. Within the building and construction sector, it is found in ladders and ceilings. In the category of household cleaning and consumer products, it is present in pipe accessories and non-electric simulated smoking devices. It is also found in food contact materials and processing meats within food, food processing, and cookware. Furthermore, it is released from electrical and electronic equipment, including antennas, auxiliary devices, coils, cores yokes or armatures, communication cables or conductors, and five additional sources. Recorded exposure routes for this compound include touch, oral, and inhalation.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
2,2-Dimethoxy-2-phenylacetophenoneMeSH
Chemical FormulaC16H16O3
Average Molecular Mass256.301 g/mol
Monoisotopic Mass256.110 g/mol
CAS Registry Number24650-42-8
IUPAC Name2,2-dimethoxy-1,2-diphenylethan-1-one
Traditional Name2,2-dimethoxy-1,2-diphenylethanone
SMILESCOC(OC)(C(=O)C1=CC=CC=C1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C16H16O3/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12H,1-2H3
InChI KeyKWVGIHKZDCUPEU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoins. These are organic compounds containing a 1,2-hydroxy ketone attached to two phenyl groups.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassBenzoins
Direct ParentBenzoins
Alternative Parents
Substituents
  • Benzoin
  • Alkyl-phenylketone
  • Benzylether
  • Phenylketone
  • Benzoyl
  • Aryl ketone
  • Aryl alkyl ketone
  • Ketal
  • Benzenoid
  • Monocyclic benzene moiety
  • Ketone
  • Acetal
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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 Solubility0.019 g/LALOGPS
logP3.02ALOGPS
logP3.9ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity73.57 m³·mol⁻¹ChemAxon
Polarizability27 ųChemAxon
Number of Rings2ChemAxon
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 Spectrumsplash10-0a4i-0890000000-9453f016a9aeb994b4baNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0910000000-df96ce15dbb6bef901cbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-3900000000-5f8059190906bd7e6faeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0090000000-c278877a68810a0c162eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0190000000-d143cc7c3a32a4898332Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0pvi-1930000000-55e671935a50feb3bac3Not 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
2794.0Log mg/kg[1600:5000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
494Food contact materialsFood, food processing & cookwareNot Available
495CeilingsBuilding & ConstructionNot Available
498LaddersBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
552Processing MeatsFood, food processing & cookwareNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
624Merry Go RoundsRecreation & sports surfacesNot Available
630ToysRecreation & sports surfacesNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
643HeadwearTextiles, 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
659Transfer PrintingTextiles, 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 structureSortase AQ8CM62Streptococcus mutansPredicted (SEA)12.923
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)231.212
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)6.30579
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)22.4984
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)615.943
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)1650.48
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)450.436
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)369.472
Nicotinate phosphoribosyltransferase structureClick to view 3D structureNicotinate phosphoribosyltransferaseQ6XQN6HumansPredicted (SEA)6.30579
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)355.304
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)47.8773
Click to view 3D structureMuscarinic acetylcholine receptor M1Q8WMX0Bos taurusPredicted (SEA)8.71911
Click to view 3D structureLiver carboxylesterase 1P12337Oryctolagus cuniculusPredicted (SEA)0.622794
Click to view 3D structurePancreatic alpha-amylaseP00689Rattus norvegicusPredicted (SEA)3.11397
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)376.09
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)341.525
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)815.315
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)428.56
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)313.577
Click to view 3D structureS-sulfocysteine synthaseQ79FV4Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)51.3026
Click to view 3D structureLuciferin 4-monooxygenaseP08659Photinus pyralisPredicted (SEA)166.286
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)98.0122
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)169.166
Pantothenate synthetase structureClick to view 3D structurePantothenate synthetaseP9WIL5Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)11.0546
Click to view 3D structureMitochondrial import inner membrane translocase subunit TIM23P32897Saccharomyces cerevisiae S288cPredicted (SEA)91.9399
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 Link2,2-Dimethoxy-2-phenylacetophenone
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID90571
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References