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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:33 UTC
Update Date2019-07-23 06:11:17 UTC
HMDB IDHMDB0032570
Secondary Accession Numbers
  • HMDB32570
Metabolite Identification
Common Name4'-Methoxyacetophenone
Description4'-Methoxyacetophenone is found in alcoholic beverages. 4'-Methoxyacetophenone is a trace constituent of oil of Piper longum (long pepper). 4'-Methoxyacetophenone is present in cranberry (Vaccinium oxycoccus) and other fruits, tomato, anise (Pimpinella anisum), grilled and roasted beef and sherry. 4'-Methoxyacetophenone is a flavouring ingredient and adjuvant; useful in vanilla, nut, tobacco and butter flavour
Structure
Data?1563862277
Synonyms
ValueSource
4-AcetylanisoleChEBI
4-Methoxyphenyl methyl ketoneChEBI
AcetanisoleChEBI
1-(4-Methoxyphenyl)ethanoneHMDB
1-(4-Methoxyphenyl)-ethanoneHMDB
4'-Methoxy-acetophenoneHMDB
4-Methoxy-acetophenoneHMDB
4-MethoxyacetophenoneHMDB
FEMA 2005HMDB
LinarodinHMDB
p-AcetylanisoleHMDB
p-MethoxyacetophenoneHMDB
p-MetoxyacetophenoneHMDB
Para-methoxyacetophenoneHMDB
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name1-(4-methoxyphenyl)ethan-1-one
Traditional NameP-methoxyacetophenone
CAS Registry Number100-06-1
SMILES
COC1=CC=C(C=C1)C(C)=O
InChI Identifier
InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
InChI KeyNTPLXRHDUXRPNE-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
  • Acetophenone
  • Phenoxy compound
  • Methoxybenzene
  • Aryl alkyl ketone
  • Phenol ether
  • Benzoyl
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point38 - 39 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP1.74Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.07 g/LALOGPS
logP1.82ALOGPS
logP1.37ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)16.28ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.92 m³·mol⁻¹ChemAxon
Polarizability16.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-5900000000-0be5991ccb2021dc5422Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-8900000000-1c868f73005d65c19187Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002r-9700000000-e00e43b1125f4e22757aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9800000000-b943a08390f9ab22ada1Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-5900000000-0be5991ccb2021dc5422Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-8900000000-1c868f73005d65c19187Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002r-9700000000-e00e43b1125f4e22757aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9800000000-b943a08390f9ab22ada1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-4900000000-c9f5be49882a00ded896Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-861dd46badcb34e0f072Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-38c20646c05816cc908bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-4900000000-0831cbb3d37aeb598b6dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-2a2829588a725eaabaf1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-41c21874174fde2141cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ar3-8900000000-defe3e6768f83be65615Spectrum
MSMass Spectrum (Electron Ionization)splash10-000i-5900000000-aeafe190f2bb388caf11Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDFDB010502
KNApSAcK IDNot Available
Chemspider ID13835344
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7476
PDB IDNot Available
ChEBI ID86567
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .