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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:31 UTC
Update Date2022-03-07 02:53:23 UTC
HMDB IDHMDB0032564
Secondary Accession Numbers
  • HMDB32564
Metabolite Identification
Common Name1,3-Diphenylpropane
Description1,3-Diphenylpropane, also known as dibenzylmethane or SD1, 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. Based on a literature review very few articles have been published on 1,3-Diphenylpropane.
Structure
Data?1563862276
Synonyms
ValueSource
(3-Phenylpropyl)benzeneHMDB
1,1'-(1,3-Propanediyl)bis-benzeneHMDB
1,1'-(1,3-Propanediyl)bisbenzene, 9ciHMDB
1,3-Diphenyl-propaneHMDB
3-Phenyl-propyl-benzeneHMDB
Benzene, 1,1'-(1,3-propanediyl)bis- (9ci)HMDB
DibenzylmethaneHMDB
Propane, 1,3-diphenyl- (8ci)HMDB
SD1HMDB
Chemical FormulaC15H16
Average Molecular Weight196.2875
Monoisotopic Molecular Weight196.125200512
IUPAC Name(3-phenylpropyl)benzene
Traditional Name1,3-diphenylpropane
CAS Registry Number1081-75-0
SMILES
C(CC1=CC=CC=C1)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C15H16/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
InChI KeyVEAFKIYNHVBNIP-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
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point6 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00049 g/LALOGPS
logP5.18ALOGPS
logP4.95ChemAxon
logS-5.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity65 m³·mol⁻¹ChemAxon
Polarizability23.8 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]+144.18731661259
DarkChem[M-H]-145.13931661259
DeepCCS[M+H]+142.14330932474
DeepCCS[M-H]-139.74830932474
DeepCCS[M-2H]-174.60130932474
DeepCCS[M+Na]+149.14130932474
AllCCS[M+H]+145.532859911
AllCCS[M+H-H2O]+141.032859911
AllCCS[M+NH4]+149.732859911
AllCCS[M+Na]+150.932859911
AllCCS[M-H]-150.532859911
AllCCS[M+Na-2H]-150.632859911
AllCCS[M+HCOO]-150.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,3-DiphenylpropaneC(CC1=CC=CC=C1)CC1=CC=CC=C12219.1Standard polar33892256
1,3-DiphenylpropaneC(CC1=CC=CC=C1)CC1=CC=CC=C11631.8Standard non polar33892256
1,3-DiphenylpropaneC(CC1=CC=CC=C1)CC1=CC=CC=C11650.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Diphenylpropane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9500000000-e3fb8f49428b144a004a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Diphenylpropane 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-Diphenylpropane 10V, Positive-QTOFsplash10-0002-0900000000-51d82a10d0116b87db582016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 20V, Positive-QTOFsplash10-0002-2900000000-d87eab5a783d3d3258c62016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 40V, Positive-QTOFsplash10-0f6x-8900000000-18044135030bd4537d6a2016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 10V, Negative-QTOFsplash10-0002-0900000000-ba1f66b3c35c60b6c8252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 20V, Negative-QTOFsplash10-0002-0900000000-baf163f1a0048e58aa222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 40V, Negative-QTOFsplash10-002b-5900000000-5818d23da01dc98a1dca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 10V, Positive-QTOFsplash10-0002-1900000000-93e12c9cb3fdb90683842021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 20V, Positive-QTOFsplash10-0005-3900000000-06ba966c0fc5b46859352021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 40V, Positive-QTOFsplash10-002f-9300000000-249addf23b7f6352a5002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 10V, Negative-QTOFsplash10-0002-0900000000-34815be38f56fcadbde72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 20V, Negative-QTOFsplash10-0002-0900000000-d60635cd0a985886a6b32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diphenylpropane 40V, Negative-QTOFsplash10-014i-2900000000-bf7e7e08c90364a8391b2021-09-23Wishart 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 IDFDB010496
KNApSAcK IDNot Available
Chemspider ID13502
KEGG Compound IDC14581
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14125
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .