Record Information
Version1.0
Creation date2010-04-08 22:09:09 UTC
Update date2015-07-20 22:32:47 UTC
Primary IDFDB010493
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,3-Diphenyl-2-propanone
DescriptionFlavouring agent
CAS Number102-04-5
Structure
Thumb
Synonyms
SynonymSource
1,3-Diphenyl-propan-2-oneHMDB
1,3-DiphenylacetoneHMDB
1,3-DiphenylpropanoneHMDB
alpha,Alpha'-diphenylacetoneHMDB
Benzyl ketoneHMDB
Dibenzyl ketoneHMDB
FEMA 2397HMDB
α,α'-diphenylacetonebiospider
alpha,alpha'-Diphenylacetonebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP3.24ALOGPS
logP3.77ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)15.09ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity65.64 m³·mol⁻¹ChemAxon
Polarizability23.96 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H14O
IUPAC name1,3-diphenylpropan-2-one
InChI IdentifierInChI=1S/C15H14O/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChI KeyYFKBXYGUSOXJGS-UHFFFAOYSA-N
Isomeric SMILESO=C(CC1=CC=CC=C1)CC1=CC=CC=C1
Average Molecular Weight210.2711
Monoisotopic Molecular Weight210.10446507
Classification
Description belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassNot Available
Direct ParentLinear 1,3-diarylpropanoids
Alternative Parents
Substituents
  • Linear 1,3-diarylpropanoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
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 35-36°DFC
Boiling PointBp0.1 112-125°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 Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-1a46c1ad4fe2dc9b7120View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-8fe40f45465094b7fef7View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-1a46c1ad4fe2dc9b7120View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-8fe40f45465094b7fef7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-348d174f2482c5690a2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1290000000-fe98594e995a63199e36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0296-7950000000-ed0aa49fb19f7af8f22cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9400000000-5534f70e9c46708c1e90View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-d802d8692ca7db74dd14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2290000000-97bd5d4517dcd17d1234View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0036-9700000000-b78484b940c8d028e5e0View in MoNA
ChemSpider ID21105887
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7593
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32561
CRC / DFC (Dictionary of Food Compounds) IDFBK21-M:FBK21-M
EAFUS ID1047
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1005501
SuperScent ID7593
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
plastic
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
seedy
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
almond
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
benzaldehyde
  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