Record Information
Version1.0
Creation date2010-04-08 22:09:11 UTC
Update date2018-01-23 19:10:04 UTC
Primary IDFDB010567
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Phenyl-1-propanone
Description1-Phenyl-1-propanone, also known as propionphenone or ethyl phenyl 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 an extremely weak basic (essentially neutral) compound (based on its pKa). 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, milk and milk products, nuts, and tea. This could make 1-phenyl-1-propanone a potential biomarker for the consumption of these foods.
CAS Number93-55-0
Structure
Thumb
Synonyms
SynonymSource
1-Phenyl-propan-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
1-phenylpropanonebiospider
1-Propanone, 1-phenyl-biospider
1-PROPANONE,1-PHENYL PROPIOPHENONEbiospider
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H10O
IUPAC name1-phenylpropan-1-one
InChI IdentifierInChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChI KeyKRIOVPPHQSLHCZ-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)C1=CC=CC=C1
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
Classification
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

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 80.56%; H 7.51%; O 11.92%DFC
Melting PointMp 19-20°DFC
Boiling PointBp8 84-85°DFC
Experimental Water Solubility2 mg/mL at 20 oCPAPA,AJ & SHERMAN,PDJR (1981)
Experimental logP2.19HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd2525 1.01DFC
Refractive Indexn20D 1.5268DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-5900000000-0e0edfd808970dcb973bJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-6900000000-d7f1dd2a42332aa8bb1aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-4900000000-416230789be4145ce902JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-5900000000-abf641e4be97c713405fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-6900000000-d26de44f3cfd2a7ab948JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-5900000000-0e0edfd808970dcb973bJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-6900000000-d7f1dd2a42332aa8bb1aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-4900000000-416230789be4145ce902JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-5900000000-abf641e4be97c713405fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-6900000000-d26de44f3cfd2a7ab948JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-7900000000-d48b5635aff822e6c925JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-c733c9875852cc58e5adJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-3900000000-1b0ca46e0a08e9271fbeJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9300000000-b6e50b58934df8c98b27JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-2c3837d6101714152288JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-b37be97a35a288fcefe5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-9500000000-9f03c6c90618e5558906JSpectraViewer
ChemSpider ID6881
ChEMBL IDCHEMBL193446
KEGG Compound IDNot Available
Pubchem Compound ID7148
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32623
CRC / DFC (Dictionary of Food Compounds) IDFDL49-T:FDL49-T
EAFUS ID3188
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDI1E
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036381
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
hawthorn
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lilac
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference