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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:32:39 UTC
Update Date2022-03-07 03:17:37 UTC
HMDB IDHMDB0059845
Secondary Accession Numbers
  • HMDB59845
Metabolite Identification
Common Namep-Ethylacetophenone
Descriptionp-Ethylacetophenone 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. p-Ethylacetophenone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, p-Ethylacetophenone has been detected, but not quantified in, tea. This could make p-ethylacetophenone a potential biomarker for the consumption of these foods. These are organic compounds containing the acetophenone structure.
Structure
Data?1563865982
Synonyms
ValueSource
1-(4-Ethylphenyl)ethanoneHMDB
Chemical FormulaC10H12O
Average Molecular Weight148.2017
Monoisotopic Molecular Weight148.088815006
IUPAC Name1-(4-ethylphenyl)ethan-1-one
Traditional Name4-ethylacetophenone
CAS Registry NumberNot Available
SMILES
CCC1=CC=C(C=C1)C(C)=O
InChI Identifier
InChI=1S/C10H12O/c1-3-9-4-6-10(7-5-9)8(2)11/h4-7H,3H2,1-2H3
InChI KeyNODGRWCMFMEGJH-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
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP2.74ALOGPS
logP2.49ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)16.23ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.1 m³·mol⁻¹ChemAxon
Polarizability17.22 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.02831661259
DarkChem[M-H]-132.52531661259
DeepCCS[M+H]+136.23230932474
DeepCCS[M-H]-132.97230932474
DeepCCS[M-2H]-169.9730932474
DeepCCS[M+Na]+145.13730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
p-EthylacetophenoneCCC1=CC=C(C=C1)C(C)=O1842.4Standard polar33892256
p-EthylacetophenoneCCC1=CC=C(C=C1)C(C)=O1252.0Standard non polar33892256
p-EthylacetophenoneCCC1=CC=C(C=C1)C(C)=O1276.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - p-Ethylacetophenone EI-B (Non-derivatized)splash10-001i-6900000000-d32258557d74b6114aea2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Ethylacetophenone EI-B (Non-derivatized)splash10-001i-4900000000-100392111ea19bcf289f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Ethylacetophenone EI-B (Non-derivatized)splash10-001i-6900000000-d32258557d74b6114aea2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Ethylacetophenone EI-B (Non-derivatized)splash10-001i-4900000000-100392111ea19bcf289f2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Ethylacetophenone GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-3900000000-ee723dc841e411198c0f2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Ethylacetophenone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Ethylacetophenone 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 - p-Ethylacetophenone 10V, Positive-QTOFsplash10-0002-0900000000-3e117f9621f09535f74d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylacetophenone 20V, Positive-QTOFsplash10-0002-0900000000-a292523791416054e2562016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylacetophenone 40V, Positive-QTOFsplash10-0far-9600000000-e49c365f0f70c0a85fd52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylacetophenone 10V, Negative-QTOFsplash10-0002-0900000000-2e00e417c4ca62654eee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylacetophenone 20V, Negative-QTOFsplash10-0002-0900000000-ef31e6f602bf71ca5d682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylacetophenone 40V, Negative-QTOFsplash10-0a7i-3900000000-942e96df368956c608322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylacetophenone 10V, Positive-QTOFsplash10-0002-1900000000-3a5a9554872b878f1a842021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylacetophenone 20V, Positive-QTOFsplash10-053v-4900000000-388bda4e77e923fe81c12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylacetophenone 40V, Positive-QTOFsplash10-002f-9300000000-13121bcc0a7e45517f112021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylacetophenone 10V, Negative-QTOFsplash10-0002-0900000000-c2f74e33d816bec66aa02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylacetophenone 20V, Negative-QTOFsplash10-0002-0900000000-8f5196499de4872ad5d82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylacetophenone 40V, Negative-QTOFsplash10-002f-9200000000-7993002a47d896af44bc2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 IDFDB004558
KNApSAcK IDNot Available
Chemspider ID13053
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13642
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available