Showing Compound 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole (FDB016593)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:31 UTC

Update date

2015-07-20 23:31:07 UTC

Primary ID

FDB016593

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole

Description

2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole is a meaty, spicy, and vegetable tasting compound. Based on a literature review very few articles have been published on 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole.

CAS Number

65894-82-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-(2-Butyl)-4,5-dimethyl-3-thiazoline	HMDB
FEMA 3619	HMDB

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	3.07	ALOGPS
logP	2.87	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	5.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.36 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	51.53 m³·mol⁻¹	ChemAxon
Polarizability	20.34 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

C9H17NS

IUPAC name

2-(butan-2-yl)-4,5-dimethyl-2,5-dihydro-1,3-thiazole

InChI Identifier

InChI=1S/C9H17NS/c1-5-6(2)9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3

InChI Key

FLBOQJFNAYJWIA-UHFFFAOYSA-N

Isomeric SMILES

CCC(C)C1SC(C)C(C)=N1

Average Molecular Weight

171.303

Monoisotopic Molecular Weight

171.108170239

Classification

Description

Belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolines

Sub Class

Thiazolines

Direct Parent

Thiazolines

Alternative Parents

Substituents

Meta-thiazoline
Ketimine
Azacycle
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Thioether
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Imine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	C 63.10%; H 10.00%; N 8.18%; S 18.72%	DFC
Melting Point	Not Available
Boiling Point	Bp4 71° (60:40 mixt. of cis/trans racemates)	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	d 0.952	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9500000000-0c462b95972d73e843c4	Spectrum
Predicted GC-MS	2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole, 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	splash10-00di-3900000000-456705494053ee8f9649	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-3900000000-2380194c284da976721d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9000000000-27d8e93f69394bff5ead	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0229-1900000000-903957013642889ab6b0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00e9-8900000000-33bf662aec92f6facbd1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uei-9200000000-1da683d60ae90e25976b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-2432cc3097e2e34a7647	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-2900000000-d669e0ac5e14bf7e5d8b	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-5ea82e9c15688b779541	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-eb36bce95656a659f1d0	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kmi-5900000000-267b81c0f19bcbcde32f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-7900000000-61ea07bbb66df8bc8a2e	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4515079

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5362564

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37514

CRC / DFC (Dictionary of Food Compounds) ID

KRQ54-N:KRQ54-N

EAFUS ID

1037

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

rw1037131

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