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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:14:06 UTC
Update Date2023-02-21 17:25:09 UTC
HMDB IDHMDB0036173
Secondary Accession Numbers
  • HMDB36173
Metabolite Identification
Common Name2-(3-Phenylpropyl)pyridine
Description2-(3-Phenylpropyl)pyridine belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 2-(3-Phenylpropyl)pyridine is a cortex, fresh, and green tasting compound. Based on a literature review a significant number of articles have been published on 2-(3-Phenylpropyl)pyridine.
Structure
Data?1677000309
Synonyms
ValueSource
2-(3-Phenylpropyl)-pyridineHMDB
alpha-(3-Phenylpropyl)pyridineHMDB
FEMA 3751HMDB
Chemical FormulaC14H15N
Average Molecular Weight197.2756
Monoisotopic Molecular Weight197.120449485
IUPAC Name2-(3-phenylpropyl)pyridine
Traditional Name2-(3-phenylpropyl)pyridine
CAS Registry Number2110-18-1
SMILES
C(CC1=CC=CC=C1)CC1=NC=CC=C1
InChI Identifier
InChI=1S/C14H15N/c1-2-7-13(8-3-1)9-6-11-14-10-4-5-12-15-14/h1-5,7-8,10,12H,6,9,11H2
InChI KeyJJJPNTQYUJPWGQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Benzenoid
  • Pyridine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point142.00 to 143.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility318.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.590The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.042 g/LALOGPS
logP3.88ALOGPS
logP3.61ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)5.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity62.42 m³·mol⁻¹ChemAxon
Polarizability23.24 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]+144.45431661259
DarkChem[M-H]-145.44531661259
DeepCCS[M+H]+142.39130932474
DeepCCS[M-H]-139.99530932474
DeepCCS[M-2H]-174.85730932474
DeepCCS[M+Na]+149.41430932474
AllCCS[M+H]+145.832859911
AllCCS[M+H-H2O]+141.332859911
AllCCS[M+NH4]+150.032859911
AllCCS[M+Na]+151.232859911
AllCCS[M-H]-150.532859911
AllCCS[M+Na-2H]-150.632859911
AllCCS[M+HCOO]-150.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(3-Phenylpropyl)pyridineC(CC1=CC=CC=C1)CC1=NC=CC=C12391.2Standard polar33892256
2-(3-Phenylpropyl)pyridineC(CC1=CC=CC=C1)CC1=NC=CC=C11676.9Standard non polar33892256
2-(3-Phenylpropyl)pyridineC(CC1=CC=CC=C1)CC1=NC=CC=C11697.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(3-Phenylpropyl)pyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9400000000-46c2266502132964dda92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(3-Phenylpropyl)pyridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 60V, Positive-QTOFsplash10-05fs-1900000000-8059fa9334cfa45a99f42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 90V, Positive-QTOFsplash10-0a4l-9800000000-af0227383f7423a05d5c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 75V, Positive-QTOFsplash10-0a4l-6900000000-3f92646fcba49e0fea6c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 15V, Positive-QTOFsplash10-0002-0900000000-58ad554c5de6ad1a9d432021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 30V, Positive-QTOFsplash10-0002-0900000000-e423bc08660983817f402021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 60V, Positive-QTOFsplash10-05fs-1900000000-37d850ee2e86b6ee1d782021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 45V, Positive-QTOFsplash10-0002-0900000000-136fcfa2192c6601b1a12021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 10V, Positive-QTOFsplash10-0002-0900000000-7a4f08d32b4bf75d1cee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 20V, Positive-QTOFsplash10-0002-2900000000-14a4c82285b90a1b55ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 40V, Positive-QTOFsplash10-0kbf-9600000000-15115bcaddf04f56cc432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 10V, Negative-QTOFsplash10-0002-0900000000-4743358d132e4e71ce042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 20V, Negative-QTOFsplash10-0002-0900000000-fa9a2d062d9680ebf68f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 40V, Negative-QTOFsplash10-0059-8900000000-7af72c9db7a35b226ef02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 10V, Positive-QTOFsplash10-0002-0900000000-17b7f9fb4c3756ea33ec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 20V, Positive-QTOFsplash10-002e-7900000000-5fc2f06041c0021edc6a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 40V, Positive-QTOFsplash10-002f-9400000000-ff0dc56ca7b126f3a1b52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 10V, Negative-QTOFsplash10-0002-0900000000-9afa01e6bd85aeea72222021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 20V, Negative-QTOFsplash10-0002-1900000000-f469cb23a3b544ef31d02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)pyridine 40V, Negative-QTOFsplash10-00kf-9800000000-1c82e3ce6bb4e9bccc672021-09-23Wishart 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 IDFDB015027
KNApSAcK IDNot Available
Chemspider ID404399
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound459494
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1023331
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.. .