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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:31:42 UTC
Update Date2023-02-21 17:25:47 UTC
HMDB IDHMDB0037287
Secondary Accession Numbers
  • HMDB37287
Metabolite Identification
Common Name3-(2-Methylpropyl)pyridine
Description3-(2-Methylpropyl)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. 3-(2-Methylpropyl)pyridine is a strong and aromatic tasting compound. Based on a literature review very few articles have been published on 3-(2-Methylpropyl)pyridine.
Structure
Data?1677000347
Synonyms
ValueSource
3-(2-Methylpropyl)-pyridineHMDB
3-Isobutyl-pyridineHMDB
3-IsobutylpyridineHMDB
3-Isobutylpyridine, 8ciHMDB
beta -IsobutylpyridineHMDB
beta-IsobutylpyridineHMDB
FEMA 3371HMDB
Chemical FormulaC9H13N
Average Molecular Weight135.2062
Monoisotopic Molecular Weight135.104799421
IUPAC Name3-(2-methylpropyl)pyridine
Traditional Name3-(2-methylpropyl)pyridine
CAS Registry Number14159-61-6
SMILES
CC(C)CC1=CN=CC=C1
InChI Identifier
InChI=1S/C9H13N/c1-8(2)6-9-4-3-5-10-7-9/h3-5,7-8H,6H2,1-2H3
InChI KeyDEGXTCKEZCCZOP-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
  • Pyridine
  • 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 Point68.00 to 69.00 °C. @ 8.00 mm HgThe Good Scents Company Information System
Water Solubility7813 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.713 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.64 g/LALOGPS
logP2.5ALOGPS
logP2.45ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)5.55ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.69 m³·mol⁻¹ChemAxon
Polarizability16.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.09331661259
DarkChem[M-H]-126.78931661259
DeepCCS[M+H]+134.82930932474
DeepCCS[M-H]-131.30430932474
DeepCCS[M-2H]-168.70530932474
DeepCCS[M+Na]+143.88430932474
AllCCS[M+H]+126.532859911
AllCCS[M+H-H2O]+121.732859911
AllCCS[M+NH4]+130.932859911
AllCCS[M+Na]+132.132859911
AllCCS[M-H]-131.332859911
AllCCS[M+Na-2H]-133.132859911
AllCCS[M+HCOO]-135.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(2-Methylpropyl)pyridineCC(C)CC1=CN=CC=C11514.8Standard polar33892256
3-(2-Methylpropyl)pyridineCC(C)CC1=CN=CC=C11088.2Standard non polar33892256
3-(2-Methylpropyl)pyridineCC(C)CC1=CN=CC=C11066.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Methylpropyl)pyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-a0fc84db3411a6e124e92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Methylpropyl)pyridine 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 - 3-(2-Methylpropyl)pyridine 10V, Positive-QTOFsplash10-000i-1900000000-16993caf09b391d9abae2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Methylpropyl)pyridine 20V, Positive-QTOFsplash10-052r-4900000000-84e77eccc2c9bb23b5d02016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Methylpropyl)pyridine 40V, Positive-QTOFsplash10-0a4i-9100000000-8083545957faf9dfe66e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Methylpropyl)pyridine 10V, Negative-QTOFsplash10-001i-0900000000-ad8a33819a7f0bbaa0e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Methylpropyl)pyridine 20V, Negative-QTOFsplash10-001i-0900000000-f6cd3536676ddff9d40e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Methylpropyl)pyridine 40V, Negative-QTOFsplash10-0arr-8900000000-9aa7825f9f88404118182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Methylpropyl)pyridine 10V, Positive-QTOFsplash10-000i-3900000000-f664196c7742cab283672021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Methylpropyl)pyridine 20V, Positive-QTOFsplash10-0006-9200000000-782079a72ec201bb4a8c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Methylpropyl)pyridine 40V, Positive-QTOFsplash10-014l-9000000000-91539298b403c5be93bf2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Methylpropyl)pyridine 10V, Negative-QTOFsplash10-001i-0900000000-4cd0d6803306f5174da52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Methylpropyl)pyridine 20V, Negative-QTOFsplash10-001i-0900000000-8e9efb2452c58545455b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Methylpropyl)pyridine 40V, Negative-QTOFsplash10-004i-9200000000-a0f3ee85a5c86f027a212021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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
  • Cytoplasm
  • Extracellular
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 IDFDB016306
KNApSAcK IDNot Available
Chemspider ID55615
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61715
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035991
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.. .