1,3-Diphenyl-1-propanone (CHEM026851)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:16:42 UTC
Update Date2016-11-09 01:18:21 UTC
Accession NumberCHEM026851
Identification
Common Name1,3-Diphenyl-1-propanone
ClassSmall Molecule
DescriptionA member of the class of dihydrochalcones that is acetophenone in which one of the hydrogens of the methyl group is replaced by a benzyl group.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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
Chemical FormulaC15H14O
Average Molecular Mass210.271 g/mol
Monoisotopic Mass210.104 g/mol
CAS Registry Number1083-30-3
IUPAC Name1,3-diphenylpropan-1-one
Traditional Namedihydrochalcone
SMILESO=C(CCC1=CC=CC=C1)C1=CC=CC=C1
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
Chemical Taxonomy
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 Parents
Substituents
  • Retro-dihydrochalcone
  • Alkyl-phenylketone
  • Butyrophenone
  • Phenylketone
  • Aryl alkyl ketone
  • Aryl ketone
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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 RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-7930000000-932c5f7279d2b7703686Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-7930000000-932c5f7279d2b7703686Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-7910000000-2ff89178c9c3eb7d8785Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-03dl-8290000000-33e71a1f5cb5353bc2adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0490000000-b1705fdcb19173392fd1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1910000000-d5f2c52fb0565d8415dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-6900000000-88525d8ae195c0651d6dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0190000000-5b057d0f9decb3eb21d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0590000000-04d994e93740b2c50cfbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0lfr-3900000000-757f5d7541e8ee5a86f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2190000000-484043668f0e80cf605bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06r6-8940000000-f68242d0454815ca62b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-5900000000-069075e13cc0d28a37abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-6eca0663b2d1b5b3602cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0190000000-2eb5534da0da9715f1efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-3910000000-d2997154644a0445440dSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032041
FooDB IDFDB008744
Phenol Explorer IDNot Available
KNApSAcK IDC00007921
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDihydrochalcone
Chemspider ID58334
ChEBI ID71231
PubChem Compound ID64802
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.