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Showing Compound 1-Phenyl-1-propanone (FDB010567)

Record Information
Version1.0
Creation date2010-04-08 22:09:11 UTC
Update date2019-11-26 03:03:49 UTC
Primary IDFDB010567
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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 black tea, red tea, arabica coffees (Coffea arabica), coffee and coffee products, and nuts. 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.
CAS Number93-55-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS1-Phenyl-1-propanone, non-derivatized, GC-MS Spectrumsplash10-0a4i-5900000000-0e0edfd808970dcb973bSpectrum
GC-MS1-Phenyl-1-propanone, non-derivatized, GC-MS Spectrumsplash10-0a4i-6900000000-d7f1dd2a42332aa8bb1aSpectrum
GC-MS1-Phenyl-1-propanone, non-derivatized, GC-MS Spectrumsplash10-0a4i-4900000000-416230789be4145ce902Spectrum
GC-MS1-Phenyl-1-propanone, non-derivatized, GC-MS Spectrumsplash10-0a4i-5900000000-abf641e4be97c713405fSpectrum
GC-MS1-Phenyl-1-propanone, non-derivatized, GC-MS Spectrumsplash10-0a4i-6900000000-d26de44f3cfd2a7ab948Spectrum
GC-MS1-Phenyl-1-propanone, non-derivatized, GC-MS Spectrumsplash10-0a4i-5900000000-0e0edfd808970dcb973bSpectrum
GC-MS1-Phenyl-1-propanone, non-derivatized, GC-MS Spectrumsplash10-0a4i-6900000000-d7f1dd2a42332aa8bb1aSpectrum
GC-MS1-Phenyl-1-propanone, non-derivatized, GC-MS Spectrumsplash10-0a4i-4900000000-416230789be4145ce902Spectrum
GC-MS1-Phenyl-1-propanone, non-derivatized, GC-MS Spectrumsplash10-0a4i-5900000000-abf641e4be97c713405fSpectrum
GC-MS1-Phenyl-1-propanone, non-derivatized, GC-MS Spectrumsplash10-0a4i-6900000000-d26de44f3cfd2a7ab948Spectrum
Predicted GC-MS1-Phenyl-1-propanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-7900000000-d48b5635aff822e6c925Spectrum
Predicted GC-MS1-Phenyl-1-propanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-c733c9875852cc58e5ad2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-3900000000-1b0ca46e0a08e9271fbe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9300000000-b6e50b58934df8c98b272016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-2c3837d61017141522882016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-b37be97a35a288fcefe52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-9500000000-9f03c6c90618e55589062016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-20c9c602439758b1547f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-9800000000-1f09e927780c158e326e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fvl-9000000000-ae85cb123d62ab99eef02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-2900000000-9aa60896bb38e7d1b0862021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0560-7900000000-3f9d33e429602f246e902021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-dd6e0ba51dd319f2c7342021-09-22View Spectrum
NMRNot Available
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