Record Information
Version1.0
Creation date2010-04-08 22:04:35 UTC
Update date2019-11-26 02:54:52 UTC
Primary IDFDB000477
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-(3,4-Dimethoxyphenyl)ethanone
Description1-(3,4-dimethoxyphenyl)ethanone, also known as 3',4'-dimethoxyacetophenone, is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 1-(3,4-dimethoxyphenyl)ethanone is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 1-(3,4-dimethoxyphenyl)ethanone is a sweet, floral, and woody tasting compound found in oat and tea, which makes 1-(3,4-dimethoxyphenyl)ethanone a potential biomarker for the consumption of these food products.
CAS Number1131-62-0
Structure
Thumb
Synonyms
SynonymSource
3',4'-DimethoxyacetophenoneChEBI
3,4-Dimethoxyphenyl methyl ketoneChEBI
3,4-DimethoxyphenylacetalChEBI
1-(3,4-Dimethoxyphenyl)ethan-1-onebiospider
1-(3,4-Dimethoxyphenyl)ethanone, 9CIdb_source
3,4-Dimethoxyacetophenonebiospider
3',4'-Dimethoxyacetophenone, 8CIdb_source
4'-Hydroxy-3'-methoxyacetophenone, methyl etherbiospider
Acetophenone, 3',4'-dimethoxy-biospider
Acetophenone, 3',4'-dimethoxy- (8CI)biospider
Acetoveratronedb_source
Ethanone, 1-(3,4-dimethoxyphenyl)-biospider
Methyl 3,4-dimethoxyphenyl ketonebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.53 g/LALOGPS
logP1.68ALOGPS
logP1.22ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)16.15ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.39 m³·mol⁻¹ChemAxon
Polarizability18.97 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H12O3
IUPAC name1-(3,4-dimethoxyphenyl)ethan-1-one
InChI IdentifierInChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3
InChI KeyIQZLUWLMQNGTIW-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(OC)C=C(C=C1)C(C)=O
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
Classification
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
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Acetophenone
  • Phenoxy compound
  • Methoxybenzene
  • Aryl alkyl ketone
  • Anisole
  • Phenol ether
  • Benzoyl
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 66.65%; H 6.71%; O 26.64%DFC
Melting PointMp 51°DFC
Boiling PointBp12.5 205-207° (lit. gives a pressure range)DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-f5472299ed31600d1887JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-9485d55da7e0d1ae6eb0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0lz9-4900000000-48fa21715d3b0f8b6724JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-8a5133cae8936e92c51eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-56e18dadfe6268400debJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fu-8900000000-fe763302a861055bffdbJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-014i-5900000000-71a0fd61a5ce6a194c69JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID14328
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDBJQ72-S:BCT59-L
EAFUS IDNot Available
Dr. Duke ID3,4-DIMETHOXY-ACETOPHENONE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1042571
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).