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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:49:32 UTC
Update Date2020-05-07 15:15:44 UTC
HMDB IDHMDB0032386
Secondary Accession Numbers
  • HMDB32386
Metabolite Identification
Common Name2-Methylacetophenone
Description2-Methylacetophenone 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. 2-Methylacetophenone is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methylacetophenone is used as a food additive (EAFUS: Everything Added to Food in the United States).
Structure
Data?1588864544
Synonyms
ValueSource
(o-Tolyl)ethan-1-oneHMDB
1-(2-Methylphenyl)ethan-1-oneHMDB
1-(2-Methylphenyl)ethanoneHMDB
1-(2-Tolyl)ethanoneHMDB
1-(o-Tolyl)ethan-1-oneHMDB
1-(o-Tolyl)ethanoneHMDB
2'-MethylacetophenoneHMDB
2-AcetyltolueneHMDB
2-MethylacetophenoneHMDB
2-Methylphenyl methyl ketoneHMDB
2’-MethylacetophenoneHMDB
Methyl 2-methylphenyl ketoneHMDB
Methyl o-tolyl ketoneHMDB
o-AcetyltolueneHMDB
o-MethylacetophenoneHMDB
Chemical FormulaC9H10O
Average Molecular Weight134.178
Monoisotopic Molecular Weight134.073164942
IUPAC Name1-(2-methylphenyl)ethan-1-one
Traditional Nameethanone, 1-(2-methylphenyl)-
CAS Registry Number577-16-2
SMILES
CC(=O)C1=C(C)C=CC=C1
InChI Identifier
InChI=1S/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H3
InChI KeyYXWWHNCQZBVZPV-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
  • Aryl alkyl ketone
  • Benzoyl
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.004 g/LALOGPS
logP2.08ALOGPS
logP2.04ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)16.2ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.5 m³·mol⁻¹ChemAxon
Polarizability15.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-f541f56c3e869baa74eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-62620931746c10d7d525Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016r-9400000000-28336a8793670262e2a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-ebb87d28a085007e85bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-2900000000-c4b671ff4b93e3241a48Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9600000000-e2eebc96bbb0c57c46a3Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009806
KNApSAcK IDNot Available
Chemspider ID21169901
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11340
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.