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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:49:32 UTC
Update Date2021-10-13 06:23:32 UTC
HMDB IDHMDB0032386
Secondary Accession Numbers
  • HMDB32386
Metabolite Identification
Common Name2-Methylacetophenone
Description2-Methylacetophenone, also known as 1-(O-tolyl)ethan-1-one or 2-acetyltoluene, 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 a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2-Methylacetophenone.
Structure
Data?1588864544
Synonyms
ValueSource
1-(2-Methylphenyl)ethan-1-oneChEBI
1-(2-Tolyl)ethanoneChEBI
1-(O-Tolyl)ethan-1-oneChEBI
1-(O-Tolyl)ethanoneChEBI
2'-MethylacetylphenoneChEBI
2-AcetyltolueneChEBI
Methyl 2-methylphenyl ketoneChEBI
Methyl O-tolyl ketoneChEBI
O-AcetyltolueneChEBI
O-MethylacetophenoneChEBI
Ortho-methylacetophenoneChEBI
(O-Tolyl)ethan-1-oneHMDB
1-(2-Methylphenyl)ethanoneHMDB
2'-MethylacetophenoneHMDB
2-Methylphenyl methyl ketoneHMDB
2’-methylacetophenoneHMDB
2-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

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point214.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1123 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.125 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.004 g/LALOGPS
logP10(2.08) g/LALOGPS
logP10(2.04) g/LChemAxon
logS10(-2.5) g/LALOGPS
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
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MethylacetophenoneCC(=O)C1=C(C)C=CC=C11648.7Standard polar33892256
2-MethylacetophenoneCC(=O)C1=C(C)C=CC=C11103.1Standard non polar33892256
2-MethylacetophenoneCC(=O)C1=C(C)C=CC=C11167.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylacetophenone 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 - 2-Methylacetophenone 10V, Positive-QTOFsplash10-000i-0900000000-f541f56c3e869baa74ee2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylacetophenone 20V, Positive-QTOFsplash10-000i-1900000000-62620931746c10d7d5252016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylacetophenone 40V, Positive-QTOFsplash10-016r-9400000000-28336a8793670262e2a32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylacetophenone 10V, Negative-QTOFsplash10-001i-0900000000-ebb87d28a085007e85bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylacetophenone 20V, Negative-QTOFsplash10-001i-2900000000-c4b671ff4b93e3241a482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylacetophenone 40V, Negative-QTOFsplash10-00kf-9600000000-e2eebc96bbb0c57c46a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylacetophenone 10V, Positive-QTOFsplash10-00ko-8900000000-ee2aebb4e7344a276cc72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylacetophenone 20V, Positive-QTOFsplash10-0006-9100000000-dfaaa44c6e7d1faa7cd52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylacetophenone 40V, Positive-QTOFsplash10-002f-9000000000-64cf6a20d7c462436f612021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylacetophenone 10V, Negative-QTOFsplash10-001i-3900000000-58d25bcb28e2fce633f32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylacetophenone 20V, Negative-QTOFsplash10-000x-9800000000-ae3b237bdd8f53af5cf72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylacetophenone 40V, Negative-QTOFsplash10-014i-3900000000-2b66fc0d5708b27bd0692021-09-24Wishart LabView Spectrum
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 IDC00051707
Chemspider ID21169901
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11340
PDB IDNot Available
ChEBI ID145958
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1057601
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.