Record Information
Version1.0
Creation date2010-04-08 22:12:31 UTC
Update date2015-07-20 23:31:07 UTC
Primary IDFDB016593
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole
Description2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole, also known as 2-(2-butyl)-4,5-dimethyl-3-thiazoline or fema 3619, 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 very strong basic compound (based on its pKa). 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole is a meaty, spicy, and vegetable tasting compound.
CAS Number65894-82-8
Structure
Thumb
Synonyms
SynonymSource
2-(2-Butyl)-4,5-dimethyl-3-thiazolineHMDB
FEMA 3619HMDB
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.07ALOGPS
logP2.87ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)5.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.53 m³·mol⁻¹ChemAxon
Polarizability20.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H17NS
IUPAC name2-(butan-2-yl)-4,5-dimethyl-2,5-dihydro-1,3-thiazole
InChI IdentifierInChI=1S/C9H17NS/c1-5-6(2)9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3
InChI KeyFLBOQJFNAYJWIA-UHFFFAOYSA-N
Isomeric SMILESCCC(C)C1SC(C)C(C)=N1
Average Molecular Weight171.303
Monoisotopic Molecular Weight171.108170239
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.
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

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 63.10%; H 10.00%; N 8.18%; S 18.72%DFC
Melting PointNot Available
Boiling PointBp4 71° (60:40 mixt. of cis/trans racemates)DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.952DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9500000000-0c462b95972d73e843c4Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3900000000-456705494053ee8f9649Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3900000000-2380194c284da976721dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9000000000-27d8e93f69394bff5eadSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0229-1900000000-903957013642889ab6b0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00e9-8900000000-33bf662aec92f6facbd1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uei-9200000000-1da683d60ae90e25976bSpectrum
NMRNot Available
ChemSpider ID4515079
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5362564
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37514
CRC / DFC (Dictionary of Food Compounds) IDKRQ54-N:KRQ54-N
EAFUS ID1037
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037131
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference