Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:30 UTC
Update Date2023-02-21 17:22:20 UTC
HMDB IDHMDB0032561
Secondary Accession Numbers
  • HMDB32561
Metabolite Identification
Common Name1,3-Diphenyl-2-propanone
Description1,3-Diphenyl-2-propanone 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. 1,3-Diphenyl-2-propanone is an almond, benzaldehyde, and bitter tasting compound. Based on a literature review very few articles have been published on 1,3-Diphenyl-2-propanone.
Structure
Data?1677000140
Synonyms
ValueSource
1,3-Diphenyl-propan-2-oneHMDB
1,3-DiphenylacetoneHMDB
1,3-DiphenylpropanoneHMDB
alpha,Alpha'-diphenylacetoneHMDB
Benzyl ketoneHMDB
Dibenzyl ketoneHMDB
FEMA 2397HMDB
Chemical FormulaC15H14O
Average Molecular Weight210.2711
Monoisotopic Molecular Weight210.10446507
IUPAC Name1,3-diphenylpropan-2-one
Traditional Namedibenzyl ketone
CAS Registry Number102-04-5
SMILES
O=C(CC1=CC=CC=C1)CC1=CC=CC=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point35 - 36 °CNot Available
Boiling Point330.00 to 331.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility74.43 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.180 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.23931661259
DarkChem[M-H]-148.59231661259
DeepCCS[M+H]+147.02630932474
DeepCCS[M-H]-144.6330932474
DeepCCS[M-2H]-178.33830932474
DeepCCS[M+Na]+153.1530932474
AllCCS[M+H]+147.932859911
AllCCS[M+H-H2O]+143.632859911
AllCCS[M+NH4]+152.032859911
AllCCS[M+Na]+153.232859911
AllCCS[M-H]-151.532859911
AllCCS[M+Na-2H]-151.332859911
AllCCS[M+HCOO]-151.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,3-Diphenyl-2-propanoneO=C(CC1=CC=CC=C1)CC1=CC=CC=C12661.6Standard polar33892256
1,3-Diphenyl-2-propanoneO=C(CC1=CC=CC=C1)CC1=CC=CC=C11776.9Standard non polar33892256
1,3-Diphenyl-2-propanoneO=C(CC1=CC=CC=C1)CC1=CC=CC=C11821.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,3-Diphenyl-2-propanone,1TMS,isomer #1C[Si](C)(C)OC(=CC1=CC=CC=C1)CC1=CC=CC=C11994.4Semi standard non polar33892256
1,3-Diphenyl-2-propanone,1TMS,isomer #1C[Si](C)(C)OC(=CC1=CC=CC=C1)CC1=CC=CC=C11923.5Standard non polar33892256
1,3-Diphenyl-2-propanone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CC1=CC=CC=C1)CC1=CC=CC=C12228.3Semi standard non polar33892256
1,3-Diphenyl-2-propanone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CC1=CC=CC=C1)CC1=CC=CC=C12155.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,3-Diphenyl-2-propanone EI-B (Non-derivatized)splash10-0006-9000000000-1a46c1ad4fe2dc9b71202017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,3-Diphenyl-2-propanone EI-B (Non-derivatized)splash10-0006-9200000000-8fe40f45465094b7fef72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,3-Diphenyl-2-propanone EI-B (Non-derivatized)splash10-0006-9000000000-1a46c1ad4fe2dc9b71202018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,3-Diphenyl-2-propanone EI-B (Non-derivatized)splash10-0006-9200000000-8fe40f45465094b7fef72018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Diphenyl-2-propanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-348d174f2482c5690a2e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Diphenyl-2-propanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 10V, Positive-QTOFsplash10-03di-1290000000-fe98594e995a63199e362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 20V, Positive-QTOFsplash10-0296-7950000000-ed0aa49fb19f7af8f22c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 40V, Positive-QTOFsplash10-0006-9400000000-5534f70e9c46708c1e902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 10V, Negative-QTOFsplash10-0a4i-0090000000-d802d8692ca7db74dd142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 20V, Negative-QTOFsplash10-0a4i-2290000000-97bd5d4517dcd17d12342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 40V, Negative-QTOFsplash10-0036-9700000000-b78484b940c8d028e5e02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 10V, Positive-QTOFsplash10-03di-1190000000-2c035b6e9f639102e1df2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 20V, Positive-QTOFsplash10-0006-9330000000-6ca82150fd142706a2152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 40V, Positive-QTOFsplash10-0006-9100000000-c49e7c3ac741134e18112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 10V, Negative-QTOFsplash10-0a4i-3090000000-087ce30c22b573e8edde2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 20V, Negative-QTOFsplash10-052f-9060000000-6f8bbc76284b030b64bf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 40V, Negative-QTOFsplash10-0006-7900000000-f6fb677fa4e9023e1b832021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010493
KNApSAcK IDNot Available
Chemspider ID21105887
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7593
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005501
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .