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Showing Compound 4-Butyl-5-methylthiazole (FDB019750)

Record Information
Version1.0
Creation date2010-04-08 22:14:34 UTC
Update date2015-07-21 06:38:21 UTC
Primary IDFDB019750
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Butyl-5-methylthiazole
Description4-Butyl-5-methylthiazole 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. 4-Butyl-5-methylthiazole is a bell, green, and pepper tasting compound. Based on a literature review very few articles have been published on 4-Butyl-5-methylthiazole.
CAS Number57246-60-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
4-Butyl-5-methyl-thiazoleHMDB
4-Butyl-5-methylthiazolebiospider
Thiazole, 4-butyl-5-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP3.41ALOGPS
logP3ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)3.27ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.74 m³·mol⁻¹ChemAxon
Polarizability18.09 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H13NS
IUPAC name4-butyl-5-methyl-1,3-thiazole
InChI IdentifierInChI=1S/C8H13NS/c1-3-4-5-8-7(2)10-6-9-8/h6H,3-5H2,1-2H3
InChI KeyFOBITDGBIATDTQ-UHFFFAOYSA-N
Isomeric SMILESCCCCC1=C(C)SC=N1
Average Molecular Weight155.261
Monoisotopic Molecular Weight155.076870111
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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent4,5-disubstituted thiazoles
Alternative Parents
Substituents
  • 4,5-disubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 61.89%; H 8.44%; N 9.02%; S 20.65%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-Butyl-5-methylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01tc-9800000000-aae6a419e6be34228689Spectrum
Predicted GC-MS4-Butyl-5-methylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-e332c61028d1c1af4a1d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2900000000-063fc1f1b42f057388e02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9000000000-c26be775e7bdf4c234652017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-daa6f2094f1475c3e9ab2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1900000000-0e7bcc99c4aef0fc546f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-067m-9000000000-106947e261c076f3ceca2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-8061e3118965721b885a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-6900000000-21950a7c264c9d3317372021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-47340511f56b1ec980522021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0bt9-1900000000-fbd721398d0f206f635b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-9700000000-d87d41ece89a1ac3f9322021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015c-9000000000-e0edf23d6b8c872c571e2021-09-22View Spectrum
NMRNot Available
ChemSpider ID84490
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID93596
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40063
CRC / DFC (Dictionary of Food Compounds) IDMCQ27-C:MCR39-M
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1521101
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
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bell
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pepper
  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