ChemFOnt: Showing chemical card for 4-Acetyl-2-methylpyridine (CFc000021111)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:12:48 UTC

Chemfont ID

CFc000021111

Molecule Identification

Common Name

4-Acetyl-2-methylpyridine

Definition

4-Acetyl-2-methylpyridine is found in coffee and coffee products. 4-Acetyl-2-methylpyridine is a component of roasting coffee aroma.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(2-Methyl-4-pyridinyl)ethanone, 9ci	HMDB
4-Acetyl-2-picoline	HMDB
Methyl 2-methyl-4-pyridyl ketone, 8ci	HMDB

Chemical Formula

C₈H₉NO

Average Molecular Weight

135.1632

Monoisotopic Molecular Weight

135.068413915

IUPAC Name

1-(2-methylpyridin-4-yl)ethan-1-one

Traditional Name

1-(2-methylpyridin-4-yl)ethanone

CAS Registry Number

2732-28-7

SMILES

CC(=O)C1=CC(C)=NC=C1

InChI Identifier

InChI=1S/C8H9NO/c1-6-5-8(7(2)10)3-4-9-6/h3-5H,1-2H3

InChI Key

NIGBUKPEJHINOG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Methylpyridine
Pyridine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040223)
Cytoplasm (HMDB: HMDB0040223)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040223)

Source

Exogenous

Exogenous (HMDB: HMDB0040223)

Food

Food (HMDB: HMDB0040223)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Endogenous

Plant

Coffea (HMDB: HMDB0040223)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040223)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	66.7 g/L	ALOGPS
logP	1.02	ALOGPS
logP	0.44	ChemAxon
logS	-0.31	ALOGPS
pKa (Strongest Acidic)	15.85	ChemAxon
pKa (Strongest Basic)	3.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.96 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	38.9 m³·mol⁻¹	ChemAxon
Polarizability	14.58 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

External Links

HMDB ID

HMDB0040223

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019937

KNApSAcK ID

Not Available

Chemspider ID

13557772

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20705014

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Acetyl-2-methylpyridine (CFc000021111)

MOL for CFc000021111 (4-Acetyl-2-methylpyridine)

3D MOL for CFc000021111 (4-Acetyl-2-methylpyridine)

3D SDF for CFc000021111 (4-Acetyl-2-methylpyridine)

3D-SDF for CFc000021111 (4-Acetyl-2-methylpyridine)

PDB for CFc000021111 (4-Acetyl-2-methylpyridine)

3D PDB for CFc000021111 (4-Acetyl-2-methylpyridine)

SMILES for CFc000021111 (4-Acetyl-2-methylpyridine)

INCHI for CFc000021111 (4-Acetyl-2-methylpyridine)

Structure for CFc000021111 (4-Acetyl-2-methylpyridine)

3D Structure for CFc000021111 (4-Acetyl-2-methylpyridine)