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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:50:50 UTC
Update Date2022-03-07 02:53:24 UTC
HMDB IDHMDB0032623
Secondary Accession Numbers
  • HMDB32623
Metabolite Identification
Common Name1-Phenyl-1-propanone
Description1-Phenyl-1-propanone, also known as ethyl phenyl ketone or phenyl ethyl ketone, 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. 1-Phenyl-1-propanone is a hawthorn and lilac tasting compound. 1-Phenyl-1-propanone has been detected, but not quantified in, several different foods, such as coffee and coffee products, arabica coffees (Coffea arabica), robusta coffees (Coffea canephora), black tea, and red tea. This could make 1-phenyl-1-propanone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1-Phenyl-1-propanone.
Structure
Data?1563862284
Synonyms
ValueSource
1-Phenyl-propan-1-oneChEBI
1-Phenylpropan-1-oneChEBI
Ethyl phenyl ketoneChEBI
Phenyl ethyl ketoneChEBI
PropionphenoneChEBI
PropionylbenzeneChEBI
1-PhenylpropanoneHMDB
1-PROPANONE,1-phenyl propiophenoneHMDB
BenzoylethaneHMDB
FEMA 3469HMDB
Ketone, ethyl phenylHMDB
PhenetolHMDB
PropiophenoneHMDB
1-Phenyl-1-propanoneChEBI
Chemical FormulaC9H10O
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
IUPAC Name1-phenylpropan-1-one
Traditional Namepropiophenone
CAS Registry Number93-55-0
SMILES
CCC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChI KeyKRIOVPPHQSLHCZ-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
  • Phenylpropane
  • Aryl alkyl ketone
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point19 - 20 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2 mg/mL at 20 °CNot Available
LogP2.19Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.01 g/LALOGPS
logP2.15ALOGPS
logP2.23ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)16.69ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.09 m³·mol⁻¹ChemAxon
Polarizability15.16 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]+129.60231661259
DarkChem[M-H]-126.9231661259
DeepCCS[M+H]+128.18730932474
DeepCCS[M-H]-124.52530932474
DeepCCS[M-2H]-161.88630932474
DeepCCS[M+Na]+137.28530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Phenyl-1-propanoneCCC(=O)C1=CC=CC=C11719.9Standard polar33892256
1-Phenyl-1-propanoneCCC(=O)C1=CC=CC=C11125.3Standard non polar33892256
1-Phenyl-1-propanoneCCC(=O)C1=CC=CC=C11174.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Phenyl-1-propanone EI-B (Non-derivatized)splash10-0a4i-5900000000-0e0edfd808970dcb973b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenyl-1-propanone EI-B (Non-derivatized)splash10-0a4i-6900000000-d7f1dd2a42332aa8bb1a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenyl-1-propanone EI-B (Non-derivatized)splash10-0a4i-4900000000-416230789be4145ce9022017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenyl-1-propanone EI-B (Non-derivatized)splash10-0a4i-5900000000-abf641e4be97c713405f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenyl-1-propanone EI-B (Non-derivatized)splash10-0a4i-6900000000-d26de44f3cfd2a7ab9482017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenyl-1-propanone EI-B (Non-derivatized)splash10-0a4i-5900000000-0e0edfd808970dcb973b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenyl-1-propanone EI-B (Non-derivatized)splash10-0a4i-6900000000-d7f1dd2a42332aa8bb1a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenyl-1-propanone EI-B (Non-derivatized)splash10-0a4i-4900000000-416230789be4145ce9022018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenyl-1-propanone EI-B (Non-derivatized)splash10-0a4i-5900000000-abf641e4be97c713405f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenyl-1-propanone EI-B (Non-derivatized)splash10-0a4i-6900000000-d26de44f3cfd2a7ab9482018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenyl-1-propanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-7900000000-d48b5635aff822e6c9252017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenyl-1-propanone 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 - 1-Phenyl-1-propanone 10V, Positive-QTOFsplash10-000i-0900000000-c733c9875852cc58e5ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-propanone 20V, Positive-QTOFsplash10-000i-3900000000-1b0ca46e0a08e9271fbe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-propanone 40V, Positive-QTOFsplash10-0aor-9300000000-b6e50b58934df8c98b272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-propanone 10V, Negative-QTOFsplash10-001i-0900000000-2c3837d61017141522882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-propanone 20V, Negative-QTOFsplash10-001i-1900000000-b37be97a35a288fcefe52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-propanone 40V, Negative-QTOFsplash10-056r-9500000000-9f03c6c90618e55589062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-propanone 10V, Positive-QTOFsplash10-000i-1900000000-20c9c602439758b1547f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-propanone 20V, Positive-QTOFsplash10-052r-9800000000-1f09e927780c158e326e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-propanone 40V, Positive-QTOFsplash10-0fvl-9000000000-ae85cb123d62ab99eef02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-propanone 10V, Negative-QTOFsplash10-001i-2900000000-9aa60896bb38e7d1b0862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-propanone 20V, Negative-QTOFsplash10-0560-7900000000-3f9d33e429602f246e902021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-propanone 40V, Negative-QTOFsplash10-004i-9000000000-dd6e0ba51dd319f2c7342021-09-22Wishart 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 IDFDB010567
KNApSAcK IDNot Available
Chemspider ID6881
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropiophenone
METLIN IDNot Available
PubChem Compound7148
PDB IDI1E
ChEBI ID425902
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1434091
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.. .