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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:30 UTC
Update Date2019-07-23 06:12:03 UTC
HMDB IDHMDB0032891
Secondary Accession Numbers
  • HMDB32891
Metabolite Identification
Common Name1-(4-Methoxyphenyl)-2-propanone
Description1-(4-Methoxyphenyl)-2-propanone, also known as 4-methoxybenzyl methyl ketone or 4-methoxyphenylacetone, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 1-(4-Methoxyphenyl)-2-propanone is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-(4-Methoxyphenyl)-2-propanone is a sweet, anisic, and balsam tasting compound. Outside of the human body, 1-(4-methoxyphenyl)-2-propanone is found, on average, in the highest concentration in anises. 1-(4-methoxyphenyl)-2-propanone has also been detected, but not quantified in, fennels and herbs and spices. This could make 1-(4-methoxyphenyl)-2-propanone a potential biomarker for the consumption of these foods.
Structure
Data?1563862322
Synonyms
ValueSource
1-(4-Methoxyphenyl)acetoneHMDB
(p-Methoxyphenyl)-2-propanoneHMDB
1-(p-Anisyl)-2-propanoneHMDB
1-(p-Methoxyphenyl)-2-propanoneHMDB
4'-Methoxyphenyl-2-propanoneHMDB
4-Methoxybenzyl methyl ketoneHMDB
4-MethoxyphenoxyacetoneHMDB
4-MethoxyphenylacetoneHMDB
AnisketoneHMDB
Anisyl ketoneHMDB
Anisyl methyl ketoneHMDB
Anisylacetone?HMDB
FEMA 2674HMDB
p-AcetonylanisoleHMDB
p-Methoxybenzyl methyl ketoneHMDB
p-MethoxyphenylacetoneHMDB
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Name1-(4-methoxyphenyl)propan-2-one
Traditional Name1-(4-methoxyphenyl)propan-2-one
CAS Registry Number122-84-9
SMILES
COC1=CC=C(CC(C)=O)C=C1
InChI Identifier
InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
InChI KeyWFWKNGZODAOLEO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Ketone
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point46 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.31 g/LALOGPS
logP1.87ALOGPS
logP1.78ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)15.82ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.38 m³·mol⁻¹ChemAxon
Polarizability17.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-19395666ea4a7facf293Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-5900000000-44778fdb56d419362f0bSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-19395666ea4a7facf293Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-5900000000-44778fdb56d419362f0bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9800000000-2d12abd5e7d647020c7aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0900000000-84e15041ea5d7e701c3bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0900000000-d805085c618e330cc26bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014m-3900000000-01602a888dae5edd57d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-ad761c8660e75da8bcc9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-ef34c269fe492fbdd01eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-2900000000-20f8d2a119641f8e6f12Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010873
KNApSAcK IDNot Available
Chemspider ID21105938
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31231
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .