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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:30 UTC
Update Date2021-10-13 06:27:50 UTC
HMDB IDHMDB0032891
Secondary Accession Numbers
  • HMDB32891
Metabolite Identification
Common Name1-(4-Methoxyphenyl)-2-propanone
Description1-(4-Methoxyphenyl)-2-propanone belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 1-(4-Methoxyphenyl)-2-propanone is a sweet, anisic, and balsam tasting compound. 1-(4-Methoxyphenyl)-2-propanone is found, on average, in the highest concentration within anises (Pimpinella anisum). 1-(4-Methoxyphenyl)-2-propanone has also been detected, but not quantified in, fennels (Foeniculum vulgare) and herbs and spices. This could make 1-(4-methoxyphenyl)-2-propanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(4-Methoxyphenyl)-2-propanone.
Structure
Data?1563862322
Synonyms
ValueSource
1-(4-Methoxyphenyl)acetoneChEMBL, HMDB
(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

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point46 °CNot Available
Boiling Point145.00 °C. @ 25.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP1.658 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.31 g/LALOGPS
logP10(1.87) g/LALOGPS
logP10(1.78) g/LChemAxon
logS10(-2.7) g/LALOGPS
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.76631661259
DarkChem[M-H]-137.59331661259
DeepCCS[M+H]+136.56530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(4-Methoxyphenyl)-2-propanoneCOC1=CC=C(CC(C)=O)C=C12176.0Standard polar33892256
1-(4-Methoxyphenyl)-2-propanoneCOC1=CC=C(CC(C)=O)C=C11326.6Standard non polar33892256
1-(4-Methoxyphenyl)-2-propanoneCOC1=CC=C(CC(C)=O)C=C11403.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-(4-Methoxyphenyl)-2-propanone,1TMS,isomer #1COC1=CC=C(C=C(C)O[Si](C)(C)C)C=C11629.0Semi standard non polar33892256
1-(4-Methoxyphenyl)-2-propanone,1TMS,isomer #1COC1=CC=C(C=C(C)O[Si](C)(C)C)C=C11593.2Standard non polar33892256
1-(4-Methoxyphenyl)-2-propanone,1TMS,isomer #2C=C(CC1=CC=C(OC)C=C1)O[Si](C)(C)C1537.5Semi standard non polar33892256
1-(4-Methoxyphenyl)-2-propanone,1TMS,isomer #2C=C(CC1=CC=C(OC)C=C1)O[Si](C)(C)C1502.8Standard non polar33892256
1-(4-Methoxyphenyl)-2-propanone,1TBDMS,isomer #1COC1=CC=C(C=C(C)O[Si](C)(C)C(C)(C)C)C=C11879.1Semi standard non polar33892256
1-(4-Methoxyphenyl)-2-propanone,1TBDMS,isomer #1COC1=CC=C(C=C(C)O[Si](C)(C)C(C)(C)C)C=C11823.5Standard non polar33892256
1-(4-Methoxyphenyl)-2-propanone,1TBDMS,isomer #2C=C(CC1=CC=C(OC)C=C1)O[Si](C)(C)C(C)(C)C1747.9Semi standard non polar33892256
1-(4-Methoxyphenyl)-2-propanone,1TBDMS,isomer #2C=C(CC1=CC=C(OC)C=C1)O[Si](C)(C)C(C)(C)C1712.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone EI-B (Non-derivatized)splash10-00di-4900000000-19395666ea4a7facf2932017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone EI-B (Non-derivatized)splash10-00di-5900000000-44778fdb56d419362f0b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone EI-B (Non-derivatized)splash10-00di-4900000000-19395666ea4a7facf2932018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone EI-B (Non-derivatized)splash10-00di-5900000000-44778fdb56d419362f0b2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9800000000-2d12abd5e7d647020c7a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 10V, Positive-QTOFsplash10-014j-0900000000-84e15041ea5d7e701c3b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 20V, Positive-QTOFsplash10-00kb-0900000000-d805085c618e330cc26b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 40V, Positive-QTOFsplash10-014m-3900000000-01602a888dae5edd57d32015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 10V, Negative-QTOFsplash10-03di-0900000000-ad761c8660e75da8bcc92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 20V, Negative-QTOFsplash10-03di-0900000000-ef34c269fe492fbdd01e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 40V, Negative-QTOFsplash10-0002-2900000000-20f8d2a119641f8e6f122015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 10V, Positive-QTOFsplash10-00xr-0900000000-ac8aefbba6143fc77a712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 20V, Positive-QTOFsplash10-00dm-4900000000-46b49a572af7a0234c212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 40V, Positive-QTOFsplash10-002f-9300000000-1295651572f4022f41082021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 10V, Negative-QTOFsplash10-03kc-4900000000-42dbfb5d4d9cace8b9802021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 20V, Negative-QTOFsplash10-0596-5900000000-d9bf913c323d4d0f60ef2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-propanone 40V, Negative-QTOFsplash10-0006-9100000000-66e26f8f0fa9446909122021-09-25Wishart LabView Spectrum
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 IDC00052190
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 IDNot Available
Good Scents IDrw1005711
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.. .