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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:07 UTC

Update Date

2023-02-21 17:22:16 UTC

HMDB ID

HMDB0032497

Secondary Accession Numbers

HMDB32497

Metabolite Identification

Common Name

2-Propylpyridine

Description

2-Propylpyridine, also known as conyrin or pyridine, 1-propyl, 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. Based on a literature review a small amount of articles have been published on 2-Propylpyridine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Propyl-pyridine	HMDB
1-(2-Pyridyl)propane	HMDB
1-Propyl-pyridine	HMDB
2-N-Propylpyridine	HMDB
Conyrin	HMDB
Conyrine	HMDB
PYRIDINE, 1-propyl	HMDB

Chemical Formula

C₈H₁₁N

Average Molecular Weight

121.1796

Monoisotopic Molecular Weight

121.089149357

IUPAC Name

2-propylpyridine

Traditional Name

propazin

CAS Registry Number

622-39-9

SMILES

CCCC1=CC=CC=N1

InChI Identifier

InChI=1S/C8H11N/c1-2-5-8-6-3-4-7-9-8/h3-4,6-7H,2,5H2,1H3

InChI Key

OIALIKXMLIAOSN-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0032497)
Cytoplasm (HMDB: HMDB0032497)

Source

Endogenous

Endogenous (HMDB: HMDB0032497)

Exogenous

Food

Food (HMDB: HMDB0032497)

Exogenous (HMDB: HMDB0032497)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	2 °C	Not Available
Boiling Point	169.00 to 171.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	2.238 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	30.3 g/L	ALOGPS
logP	2.41	ALOGPS
logP	2.03	ChemAxon
logS	-0.6	ALOGPS
pKa (Strongest Basic)	5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	37.72 m³·mol⁻¹	ChemAxon
Polarizability	14.4 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	124.313	31661259
DarkChem	[M-H]-	122.62	31661259
DeepCCS	[M+H]+	126.376	30932474
DeepCCS	[M-H]-	123.576	30932474
DeepCCS	[M-2H]-	159.995	30932474
DeepCCS	[M+Na]+	134.891	30932474
AllCCS	[M+H]+	123.7	32859911
AllCCS	[M+H-H2O]+	118.7	32859911
AllCCS	[M+NH4]+	128.3	32859911
AllCCS	[M+Na]+	129.6	32859911
AllCCS	[M-H]-	128.1	32859911
AllCCS	[M+Na-2H]-	130.1	32859911
AllCCS	[M+HCOO]-	132.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Propylpyridine	CCCC1=CC=CC=N1	1384.8	Standard polar	33892256
2-Propylpyridine	CCCC1=CC=CC=N1	990.1	Standard non polar	33892256
2-Propylpyridine	CCCC1=CC=CC=N1	986.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Propylpyridine EI-B (Non-derivatized)	splash10-002f-9100000000-bb436ec56de430e8e083	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Propylpyridine EI-B (Non-derivatized)	splash10-0006-9200000000-b313f35a38191d1cb5a4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Propylpyridine EI-B (Non-derivatized)	splash10-002f-9100000000-bb436ec56de430e8e083	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Propylpyridine EI-B (Non-derivatized)	splash10-0006-9200000000-b313f35a38191d1cb5a4	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propylpyridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-658bec2bc677569e764e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propylpyridine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Propylpyridine Orbitrap 2V, positive-QTOF	splash10-00di-0900000000-03290763d971604e5bae	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Propylpyridine Orbitrap 3V, positive-QTOF	splash10-00di-1900000000-8ca270844e74986f7ff2	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Propylpyridine Orbitrap 4V, positive-QTOF	splash10-00dl-6900000000-cfa6c9120472749b338d	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Propylpyridine Orbitrap 5V, positive-QTOF	splash10-0006-9300000000-0ed1e251b7e53aa8f916	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Propylpyridine Orbitrap 6V, positive-QTOF	splash10-0006-9000000000-eecb5a1de73efb4c8970	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Propylpyridine Orbitrap 7V, positive-QTOF	splash10-0006-9000000000-1d10d6e487120f1b4422	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Propylpyridine Orbitrap 9V, positive-QTOF	splash10-0006-9000000000-096908e3a499d18d3ba5	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Propylpyridine n/a 8V, positive-QTOF	splash10-0006-9000000000-205c2863f5de7f6b1e7d	2020-07-22	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylpyridine 10V, Positive-QTOF	splash10-00di-0900000000-3667f58350bc82fa60b8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylpyridine 20V, Positive-QTOF	splash10-00di-3900000000-2fe31a391096176a7d2b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylpyridine 40V, Positive-QTOF	splash10-0f6x-9000000000-db60b5f87770cfef05e9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylpyridine 10V, Negative-QTOF	splash10-00di-0900000000-09f338d275b810976441	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylpyridine 20V, Negative-QTOF	splash10-00di-1900000000-cf3d9233a3a326d1d3cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylpyridine 40V, Negative-QTOF	splash10-0ufr-9200000000-62826fc8fcf92b4e1090	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylpyridine 10V, Positive-QTOF	splash10-00di-2900000000-8f85e2485b238c6e442b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylpyridine 20V, Positive-QTOF	splash10-006x-9200000000-6dc1ffff8a4d876236d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylpyridine 40V, Positive-QTOF	splash10-0fbc-9000000000-8df2125b2d53ad1ac31e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylpyridine 10V, Negative-QTOF	splash10-00di-0900000000-300e5678301fe5e998c4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylpyridine 20V, Negative-QTOF	splash10-00di-3900000000-9e67057b42c6f6137f1f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylpyridine 40V, Negative-QTOF	splash10-01r6-9000000000-160651b01ff8cb63215b	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010145

KNApSAcK ID

Not Available

Chemspider ID

62530

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69320

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1180611

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for 2-Propylpyridine (HMDB0032497)

MOL for HMDB0032497 (2-Propylpyridine)

3D MOL for HMDB0032497 (2-Propylpyridine)

3D SDF for HMDB0032497 (2-Propylpyridine)

3D-SDF for HMDB0032497 (2-Propylpyridine)

PDB for HMDB0032497 (2-Propylpyridine)

3D PDB for HMDB0032497 (2-Propylpyridine)

SMILES for HMDB0032497 (2-Propylpyridine)

INCHI for HMDB0032497 (2-Propylpyridine)

Structure for HMDB0032497 (2-Propylpyridine)

3D Structure for HMDB0032497 (2-Propylpyridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra