Showing Compound 5-Acetyl-2,4-dimethylthiazole (FDB021449)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:42 UTC

Update date

2015-07-21 06:53:12 UTC

Primary ID

FDB021449

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

5-Acetyl-2,4-dimethylthiazole

Description

5-Acetyl-2,4-dimethylthiazole belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 5-Acetyl-2,4-dimethylthiazole is a boiled meat, meaty, and nutty tasting compound. Based on a literature review very few articles have been published on 5-Acetyl-2,4-dimethylthiazole.

CAS Number

38205-60-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-(2,4-Dimethyl-1,3-thiazol-5-yl)ethanone	HMDB
1-(2,4-Dimethyl-5-thiazolyl)-ethanone	HMDB
1-(2,4-Dimethyl-5-thiazolyl)ethanone	HMDB
1-(2,4-Dimethyl-5-thiazolyl)ethanone, 9ci	HMDB
1-(2,4-Dimethylthiazol-5-yl)ethan-1-one	HMDB
2,4-Dimethyl-5-acetylthiazole	HMDB
2,4-Dimethyl-5-thiazolyl methyl ketone	HMDB
2,4-Dimethyl-5-thiazoyl methyl ketone	HMDB
5-Acetyl-2,4-dimethyltriazole	HMDB
FEMA 3267	HMDB
Ketone, 2,4-dimethyl-5-thiazolyl methyl	HMDB
Thiazole, 5-acetyl-2,4-dimethyl	HMDB
1-(2,4-Dimethyl-5-thiazolyl)ethanone, 9CI	db_source
Ethanone, 1-(2,4-dimethyl-5-thiazolyl)-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	1.1 g/L	ALOGPS
logP	1.57	ALOGPS
logP	0.58	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	1.94	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	40.49 m³·mol⁻¹	ChemAxon
Polarizability	16.37 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

C7H9NOS

IUPAC name

1-(dimethyl-1,3-thiazol-5-yl)ethan-1-one

InChI Identifier

InChI=1S/C7H9NOS/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3

InChI Key

BLQOKWQUTLNKON-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)C1=C(C)N=C(C)S1

Average Molecular Weight

155.217

Monoisotopic Molecular Weight

155.040484605

Classification

Description

Belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4,5-trisubstituted thiazoles

Alternative Parents

Substituents

Aryl alkyl ketone
Aryl ketone
2,4,5-trisubstituted 1,3-thiazole
Heteroaromatic compound
Ketone
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

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	C 54.17%; H 5.84%; N 9.02%; O 10.31%; S 20.66%	DFC
Melting Point	Not Available
Boiling Point	Bp 228-230°	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	Not Available
Refractive Index	n20D 1.5436	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	5-Acetyl-2,4-dimethylthiazole, non-derivatized, GC-MS Spectrum	splash10-0006-8900000000-b5081d4c33feb5749a6e	Spectrum
GC-MS	5-Acetyl-2,4-dimethylthiazole, non-derivatized, GC-MS Spectrum	splash10-0006-8900000000-b5081d4c33feb5749a6e	Spectrum
Predicted GC-MS	5-Acetyl-2,4-dimethylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-08fu-6900000000-7446bb364608a5a41b2d	Spectrum
Predicted GC-MS	5-Acetyl-2,4-dimethylthiazole, 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	splash10-0a4r-0900000000-ec5707a16e4511841424	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-43f9721bf782523cf986	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kr-6900000000-1e67714000444db6d827	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-00bd0ffce00b7b3e8e65	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-437cb2efc4e93a994c1b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dl-9400000000-95f049187db571181d05	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-e187059cc071e9e4229c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9800000000-8333fbc21f9e6d60a300	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9100000000-6d9549978c039209807b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-ed1ef2ec5c8c2dcf3778	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ik9-5900000000-c8ca822b600ce6908fa9	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-022c-9400000000-89d52c6a2eac34c50011	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

454346

ChEMBL ID

CHEMBL3185257

KEGG Compound ID

Not Available

Pubchem Compound ID

520888

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41484

CRC / DFC (Dictionary of Food Compounds) ID

NWD54-Q:NWD54-Q

EAFUS ID

961

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

rw1019801

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