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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
1-(4-Methoxyphenyl)ethanoneChEMBL
1-(4-Methoxyphenyl)-ethanoneHMDB
4'-Methoxy-acetophenoneHMDB
4-AcetylanisoleHMDB
4-Methoxy-acetophenoneHMDB
4-MethoxyacetophenoneHMDB
4-Methoxyphenyl methyl ketoneHMDB
AcetanisoleHMDB
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
DescriptionThis compound belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAcetophenones
Direct ParentAcetophenones
Alternative Parents
Substituents
  • Acetophenone
  • Methoxybenzene
  • Aryl alkyl ketone
  • Aryl ketone
  • Phenol ether
  • Benzoyl
  • Anisole
  • Alkyl aryl ether
  • Ketone
  • Ether
  • 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

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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-5900000000-0be5991ccb2021dc5422JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-8900000000-1c868f73005d65c19187JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002r-9700000000-e00e43b1125f4e22757aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9800000000-b943a08390f9ab22ada1JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-5900000000-0be5991ccb2021dc5422JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-8900000000-1c868f73005d65c19187JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002r-9700000000-e00e43b1125f4e22757aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9800000000-b943a08390f9ab22ada1JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-4900000000-c9f5be49882a00ded896JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-861dd46badcb34e0f072JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-38c20646c05816cc908bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-4900000000-0831cbb3d37aeb598b6dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-2a2829588a725eaabaf1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-41c21874174fde2141cbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ar3-8900000000-defe3e6768f83be65615JSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-000i-5900000000-aeafe190f2bb388caf11JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
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
FoodDB 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 IDNot Available
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.. .