Showing Compound 4-Acetyl-2-methylpyrimidine (FDB016964)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:45 UTC

Update date

2019-11-26 03:14:00 UTC

Primary ID

FDB016964

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Acetyl-2-methylpyrimidine

Description

4-Acetyl-2-methylpyrimidine, also known as 2-methyl-4-acetylpyrimidine or fema 3654, 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. 4-Acetyl-2-methylpyrimidine is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Acetyl-2-methylpyrimidine is a burnt and meaty tasting compound.

CAS Number

67860-38-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-(2-Methyl-4-pyrimidinyl)-ethanone	HMDB
1-(2-Methyl-4-pyrimidinyl)ethanone	HMDB
1-(2-Methyl-4-pyrimidinyl)ethanone, 9ci	HMDB
2-Methyl-4-acetylpyrimidine	HMDB
FEMA 3654	HMDB
1-(2-Methyl-4-pyrimidinyl)ethanone, 9CI	db_source
Ethanone, 1-(2-methyl-4-pyrimidinyl)-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	42.3 g/L	ALOGPS
logP	0.64	ALOGPS
logP	0.41	ChemAxon
logS	-0.51	ALOGPS
pKa (Strongest Acidic)	14.77	ChemAxon
pKa (Strongest Basic)	0.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	42.85 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	37.38 m³·mol⁻¹	ChemAxon
Polarizability	14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C7H8N2O

IUPAC name

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

InChI Identifier

InChI=1S/C7H8N2O/c1-5(10)7-3-4-8-6(2)9-7/h3-4H,1-2H3

InChI Key

ZADBZWAGUOHTAB-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

136.1512

Monoisotopic Molecular Weight

136.063662888

Classification

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
Pyrimidine
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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 61.75%; H 5.92%; N 20.57%; O 11.75%	DFC
Melting Point	Not Available
Boiling Point	Bp10 85-90°	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 1.1	DFC
Refractive Index	n20D 1.5039	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0006-9300000000-1cf2efd77dfd19b4f469	Spectrum
Predicted GC-MS	4-Acetyl-2-methylpyrimidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9300000000-1cf2efd77dfd19b4f469	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-765454afc70969db2071	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-4900000000-1334477373a011c605a6	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9400000000-c1a7bec6ad4b7e57a3e0	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-266b0deacaf73b4bdc0a	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-4900000000-679c6a3ba203d10e44ed	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-c1c57828d82b5521719c	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-2900000000-dc8416873fcb99be32c9	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9200000000-5d9305bfa4cee9912d5f	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-6f4a4ef08958b0058266	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1900000000-a25646ff3baae7374e0f	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-9500000000-8a592cb8d18162cf7dac	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00mo-9000000000-314dc67bc080ba4408e8	Spectrum

NMR

Type	Description		View

External Links

ChemSpider ID

4515085

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5362572

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37819

CRC / DFC (Dictionary of Food Compounds) ID

KVP13-X:KVP13-X

EAFUS ID

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

rw1037271

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