Showing Compound 2-(2-Methylpropyl)pyridine (FDB016310)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:21 UTC

Update date

2015-07-20 23:28:35 UTC

Primary ID

FDB016310

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-(2-Methylpropyl)pyridine

Description

2-(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. 2-(2-Methylpropyl)pyridine is a strong and aromatic tasting compound. Based on a literature review very few articles have been published on 2-(2-Methylpropyl)pyridine.

CAS Number

6304-24-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-(2-Methylpropyl)-pyridine	HMDB
2-Isobutyl-pyridine	HMDB
2-Isobutylpyridine	HMDB
FEMA 3370	HMDB
Pyridine, 2-(2-methylpropyl)-	biospider
Pyridine, 2-isobutyl-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	8.09 g/L	ALOGPS
logP	2.68	ALOGPS
logP	2.32	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Basic)	5.56	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	42.27 m³·mol⁻¹	ChemAxon
Polarizability	16.15 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

Chemical Formula

C9H13N

IUPAC name

2-(2-methylpropyl)pyridine

InChI Identifier

InChI=1S/C9H13N/c1-8(2)7-9-5-3-4-6-10-9/h3-6,8H,7H2,1-2H3

InChI Key

BBVSPSDWPYWMOR-UHFFFAOYSA-N

Isomeric SMILES

CC(C)CC1=CC=CC=N1

Average Molecular Weight

135.2062

Monoisotopic Molecular Weight

135.104799421

Classification

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

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Bp55 110-111°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d204 0.9	DFC
Refractive Index	n20D 1.4831	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-(2-Methylpropyl)pyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9200000000-52410f91790fd492c04f	Spectrum
Predicted GC-MS	2-(2-Methylpropyl)pyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-823ae4edb85ae23b0217	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-2900000000-3d344762644c06cb7d8d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-7b4e08dba79e19f531ba	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-5a4ceface1aeae918bb3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-e3d9efadec608781ef64	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-166aee308cecbf605c71	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-3900000000-d3947a79bf95dd9eafbf	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-1424efc8c29e55ac5260	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-016u-9000000000-677db07ef980f1ec81cd	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-4cd0d6803306f5174da5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-85ff46a16cbb9ffd0429	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02bf-9100000000-f2461120a577db77f255	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55314

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61385

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37291

CRC / DFC (Dictionary of Food Compounds) ID

KQM00-T:KQM00-T

EAFUS ID

2487

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1035981

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
strong	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
aromatic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference