Showing Compound 5-(2-Hydroxyethyl)-4-methylthiazole acetate (FDB010975)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:24 UTC

Update date

2015-07-20 22:37:04 UTC

Primary ID

FDB010975

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

5-(2-Hydroxyethyl)-4-methylthiazole acetate

Description

5-(2-Hydroxyethyl)-4-methylthiazole acetate belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. 5-(2-Hydroxyethyl)-4-methylthiazole acetate is a beef gravey, beef juice, and meaty tasting compound. Based on a literature review very few articles have been published on 5-(2-Hydroxyethyl)-4-methylthiazole acetate.

CAS Number

656-53-1

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
5-(2-Hydroxyethyl)-4-methylthiazole acetic acid	Generator
2-(4-Methyl-1,3-thiazol-5-yl)ethyl acetate	HMDB
2-(4-Methyl-5-thiazolyl)ethyl acetate	HMDB
2-(4-Methylthiazol-5-yl)ethyl acetate	HMDB
4-Methyl-5-(2-acetoxyethyl)thiazole	HMDB
4-Methyl-5-(2-hydroxyethyl)thiazole acetate	HMDB
4-Methyl-5-(beta-acetoxyethyl)thiazole	HMDB
4-Methyl-5-thiazoleethanol acetate	HMDB
4-Methyl-5-thiazolylethanol acetate	HMDB
4-Methyl-5-thiazolylethyl acetate	HMDB
5-(2-Acetoxyethyl)-4-methylthiazole	HMDB
5-Thiazoleethanol, 4-methyl-, 5-acetate	HMDB
5-Thiazoleethanol, 4-methyl-, acetate	HMDB
5-Thiazoleethanol, 4-methyl-, acetate (ester)	HMDB
5-Thiazoleethanol, 4-methyl-, acetate ester	HMDB
FEMA 3205	HMDB
Sulfurol acetate	HMDB
2-(4-Methyl-1,3-thiazol-5-yl)ethyl acetic acid	Generator
2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.68 g/L	ALOGPS
logP	1.45	ALOGPS
logP	0.86	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	2.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.19 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	46.47 m³·mol⁻¹	ChemAxon
Polarizability	19.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H11NO2S

IUPAC name

2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate

InChI Identifier

InChI=1S/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3

InChI Key

CRTCWNPLKVVXIX-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)OCCC1=C(C)N=CS1

Average Molecular Weight

185.243

Monoisotopic Molecular Weight

185.051049291

Classification

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

4,5-disubstituted thiazoles

Alternative Parents

Substituents

4,5-disubstituted 1,3-thiazole
Heteroaromatic compound
Carboxylic acid ester
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 51.87%; H 5.98%; N 7.56%; O 17.27%; S 17.31%	DFC
Melting Point	Mp 131°	DFC
Boiling Point	Bp4 123°	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	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	5-(2-Hydroxyethyl)-4-methylthiazole acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03fu-7900000000-14b893184527a48ecaac	Spectrum
Predicted GC-MS	5-(2-Hydroxyethyl)-4-methylthiazole acetate, 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-1900000000-8e249c27388a110c7f95	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1900000000-ccbbbfcdb362de58e951	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01td-9500000000-0a5a7635299011cc73ef	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001l-5900000000-9d5592f05b8760cbc171	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9300000000-eaa4ba4201c65da99d64	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-030133d4201e7738b549	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-3900000000-f0aba6356f45f7aeb898	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9400000000-dbcf7910400538dec81b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9200000000-237ea9f11d04b5141515	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1900000000-bff09f9c2dc259ccd81b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-1900000000-db66a9ec159876273c66	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9400000000-69bbff1ca92b7a55bc31	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55136

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61192

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32986

CRC / DFC (Dictionary of Food Compounds) ID

FXH94-T:FXH95-U

EAFUS ID

2505

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

rw1023561

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