Record Information
Version1.0
Creation date2010-04-08 22:14:35 UTC
Update date2018-01-23 20:07:18 UTC
Primary IDFDB019776
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,5-Diethyl-4-propylthiazole
DescriptionVolatile component of roast peanut flavour. 2,5-Diethyl-4-propylthiazole is found in nuts.
CAS Number4276-68-0
Structure
Thumb
Synonyms
SynonymSource
Predicted Properties
PropertyValueSource
Water Solubility0.041 g/LALOGPS
logP4.59ALOGPS
logP3.82ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)3.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.73 m³·mol⁻¹ChemAxon
Polarizability22.19 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H17NS
IUPAC name2,5-diethyl-4-propyl-1,3-thiazole
InChI IdentifierInChI=1S/C10H17NS/c1-4-7-8-9(5-2)12-10(6-3)11-8/h4-7H2,1-3H3
InChI KeyCNHZSCGZZKCROX-UHFFFAOYSA-N
Isomeric SMILESCCCC1=C(CC)SC(CC)=N1
Average Molecular Weight183.314
Monoisotopic Molecular Weight183.108170239
Classification
Description belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4,5-trisubstituted thiazoles
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 65.52%; H 9.35%; N 7.64%; S 17.49%DFC
Melting PointNot Available
Boiling PointBp16 70-73°DFC
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0v00-3900000000-f7814113b8faf657d545View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-25c7e8c27c3c26eb4c0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-4090ae70cdea6d3a3fbbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-9200000000-161b911d8a06bf32ddc8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-6900000000-5910882857fd9405a3caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-2946b5d77ab709c0689eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00yr-9000000000-0d4750f4953989c863a7View in MoNA
ChemSpider ID30777419
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID55295881
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40089
CRC / DFC (Dictionary of Food Compounds) IDMCQ28-D:MCR65-R
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1583761
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
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mango
  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