Record Information
Version1.0
Creation date2010-04-08 22:08:14 UTC
Update date2018-05-28 22:47:46 UTC
Primary IDFDB008744
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,3-Diphenyl-1-propanone
Description1,3-Diphenyl-1-propanone, also known as benzyl acetophenone or hydrochalcone, belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions. Thus, 1,3-diphenyl-1-propanone is considered to be a flavonoid lipid molecule. 1,3-Diphenyl-1-propanone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1,3-Diphenyl-1-propanone has been detected, but not quantified in, mushrooms. This could make 1,3-diphenyl-1-propanone a potential biomarker for the consumption of these foods.
CAS Number1083-30-3
Structure
Thumb
Synonyms
SynonymSource
1,3-Diphenyl-1-oxopropaneChEBI
Benzyl acetophenoneChEBI
beta-PhenylpropiophenoneChEBI
HydrochalconeChEBI
HydrocinnamophenoneChEBI
b-PhenylpropiophenoneGenerator
Β-phenylpropiophenoneGenerator
.omega.-benzyl acetophenoneHMDB
1, 3-Diphenyl-3-propanoneHMDB
1,3-Diphenyl-3-propanoneHMDB
2',4-Dihydroxy-alpha,beta-dihydrochalconeHMDB
2-Phenethyl phenyl ketoneHMDB
3-Phenyl-propiophenoneHMDB
3-PhenylpropiophenoneHMDB
BenzylacetophenoneHMDB
DihydrochalconeHMDB
Laquo omegaraquo -benzyl acetophenoneHMDB
Omega-benzyl acetophenoneHMDB
Phenethyl phenyl ketoneHMDB
Phenyl phenethyl ketoneHMDB
W-BenzylacetophenoneHMDB
β-phenylpropiophenonebiospider
«omega»-benzyl acetophenonebiospider
1-Propanone, 1,3-diphenyl-biospider
2',4-dihydroxy-alpha,beta-dihydrochalconebiospider
Beta-phenylpropiophenonebiospider
Propiophenone, 3-phenyl-biospider
w-Benzylacetophenonedb_source
β-phenylpropiophenoneGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.0078 g/LALOGPS
logP3.43ALOGPS
logP3.81ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)16.81ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity65.78 m³·mol⁻¹ChemAxon
Polarizability24.14 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H14O
IUPAC name1,3-diphenylpropan-1-one
InChI IdentifierInChI=1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChI KeyQGGZBXOADPVUPN-UHFFFAOYSA-N
Isomeric SMILESO=C(CCC1=CC=CC=C1)C1=CC=CC=C1
Average Molecular Weight210.2711
Monoisotopic Molecular Weight210.10446507
Classification
Description belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassChalcones and dihydrochalcones
Direct ParentRetro-dihydrochalcones
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 85.68%; H 6.71%; O 7.61%DFC
Melting PointMp 72-73°DFC
Boiling PointBp 360°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-7930000000-932c5f7279d2b7703686JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-7930000000-932c5f7279d2b7703686JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-7910000000-2ff89178c9c3eb7d8785JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-03dl-8290000000-33e71a1f5cb5353bc2adJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0490000000-b1705fdcb19173392fd1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1910000000-d5f2c52fb0565d8415dfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-6900000000-88525d8ae195c0651d6dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0190000000-5b057d0f9decb3eb21d6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0590000000-04d994e93740b2c50cfbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0lfr-3900000000-757f5d7541e8ee5a86f7JSpectraViewer
ChemSpider ID58334
ChEMBL IDCHEMBL490512
KEGG Compound IDNot Available
Pubchem Compound ID64802
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32041
CRC / DFC (Dictionary of Food Compounds) IDDVN77-K:DVN77-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00007921
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference