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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:32 UTC
Update Date2019-07-23 06:11:16 UTC
HMDB IDHMDB0032569
Secondary Accession Numbers
  • HMDB32569
Metabolite Identification
Common Name2'-Methoxyacetophenone
Description2'-Methoxyacetophenone, also known as 2- methoxy acetyl benzene or 2-acetylanisole, 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. It is used as a food additive . 2'-Methoxyacetophenone is an extremely weak basic (essentially neutral) compound (based on its pKa). 2'-Methoxyacetophenone is an almond, anisic, and phenolic.
Structure
Data?1563862276
Synonyms
ValueSource
-Methoxy acetophenoneHMDB
1-(2-Methoxyphenyl)-ethanoneHMDB
1-(2-Methoxyphenyl)ethan-1-oneHMDB
1-(2-Methoxyphenyl)ethanoneHMDB
2'-Methoxy-acetophenoneHMDB
2- METHOXY acetyl benzeneHMDB
2-AcetylanisoleHMDB
2-MethoxyacetophenoneHMDB
2-Methyoxyacetophenone oximeHMDB
Acetophenone, 2'-methoxy- (8ci)HMDB
O-AcetanisoleHMDB
O-AcetylanisoleHMDB
O-MethoxyacetophenoneHMDB
Ortho-methoxyacetophenoneHMDB
2'-MethoxyacetophenoneMeSH
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name1-(2-methoxyphenyl)ethan-1-one
Traditional Nameethanone, 1-(2-methoxyphenyl)-
CAS Registry Number579-74-8
SMILES
COC1=CC=CC=C1C(C)=O
InChI Identifier
InChI=1S/C9H10O2/c1-7(10)8-5-3-4-6-9(8)11-2/h3-6H,1-2H3
InChI KeyDWPLEOPKBWNPQV-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 DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP1.82Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.09 g/LALOGPS
logP1.71ALOGPS
logP1.37ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)15.63ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.92 m³·mol⁻¹ChemAxon
Polarizability15.87 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-1900000000-6443b194d03145c7999dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9700000000-676b8bbe30b58c5fa762Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f79-4900000000-59d6a384245d2a17b94fSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-1900000000-6443b194d03145c7999dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9700000000-676b8bbe30b58c5fa762Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f79-4900000000-59d6a384245d2a17b94fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0k9l-8900000000-f580fdffa3bba057a2ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-24627af0d8859d03c502Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-4042e97c1254818af392Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9700000000-fc01695d91bb76cc9c28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-4ab35322eac67f74ebc1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-24dc5d5fbdd6bbcd3344Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9600000000-c50f1cda37d00a2c406bSpectrum
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 IDFDB010501
KNApSAcK IDNot Available
Chemspider ID13835161
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68481
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.. .