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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:24:10 UTC
Update Date2019-07-23 06:23:06 UTC
HMDB IDHMDB0037159
Secondary Accession Numbers
  • HMDB37159
Metabolite Identification
Common Name2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole
Description2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole, also known as 2-isobutyl-4,5-dimethyl-3-thiazoline or fema 3621, 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-(2-methylpropyl)thiazole is a very strong basic compound (based on its pKa). 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole is a burnt, cocoa, and corn tasting compound. Outside of the human body,.
Structure
Data?1563862986
Synonyms
ValueSource
2-Isobutyl-4,5-dimethyl-3-thiazolineHMDB
FEMA 3621HMDB
Chemical FormulaC9H17NS
Average Molecular Weight171.303
Monoisotopic Molecular Weight171.108170239
IUPAC Name4,5-dimethyl-2-(2-methylpropyl)-2,5-dihydro-1,3-thiazole
Traditional Name4,5-dimethyl-2-(2-methylpropyl)-2,5-dihydro-1,3-thiazole
CAS Registry Number65894-83-9
SMILES
CC(C)CC1SC(C)C(C)=N1
InChI Identifier
InChI=1S/C9H17NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3
InChI KeyFDOISHJOXPONIV-UHFFFAOYSA-N
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolines
Sub ClassThiazolines
Direct ParentThiazolines
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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.11ALOGPS
logP2.67ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)5.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.66 m³·mol⁻¹ChemAxon
Polarizability20.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9400000000-c5b1bc220960a5d85ba6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-187d7e92bbca31daaa3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2900000000-7fdd48dd111b3e63f0c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-7cc1ebb0f26837c639acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0229-3900000000-d9dfaa5b839fcf11b3cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00e9-9600000000-975bbee7a83f1cc1db78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9100000000-02415e10a51885fa08c7Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016154
KNApSAcK IDNot Available
Chemspider ID3333354
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4120025
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .