2-METHYLACETOPHENONE (CHEM006484)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:14:22 UTC
Update Date2016-11-09 01:09:44 UTC
Accession NumberCHEM006484
Identification
Common Name2-METHYLACETOPHENONE
ClassSmall Molecule
DescriptionA member of the class of acetophenones that is acetophenone which is substituted by a methyl group at position 2.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
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 Mass134.178 g/mol
Monoisotopic Mass134.073 g/mol
CAS Registry Number577-16-2
IUPAC Name1-(2-methylphenyl)ethan-1-one
Traditional Nameethanone, 1-(2-methylphenyl)-
SMILESCC(=O)C1=CC=CC=C1C
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.46 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ko-8900000000-ee2aebb4e7344a276cc7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-dfaaa44c6e7d1faa7cd5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-64cf6a20d7c462436f61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-3900000000-58d25bcb28e2fce633f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-9800000000-ae3b237bdd8f53af5cf7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-3900000000-2b66fc0d5708b27bd069Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032386
FooDB IDFDB009806
Phenol Explorer IDNot Available
KNApSAcK IDC00051707
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21169901
ChEBI ID145958
PubChem Compound ID11340
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11073576
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=15147713
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20670023
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22429095
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=2641484
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=6120816
7. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
8. 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.
9. 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.
10. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
11. EAFUS: Everything Added to Food in the United States.
12. The lipid handbook with CD-ROM