Record Information
Version1.0
Creation date2010-04-08 22:08:50 UTC
Update date2018-05-28 23:26:08 UTC
Primary IDFDB009866
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-(4-Methyl-5-thiazolyl)ethyl octanoate
Description2-(4-Methyl-5-thiazolyl)ethyl octanoate 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. 2-(4-Methyl-5-thiazolyl)ethyl octanoate is a moderately basic compound (based on its pKa). 2-(4-Methyl-5-thiazolyl)ethyl octanoate is a nutty and roasted tasting compound.
CAS Number163266-17-9
Structure
Thumb
Synonyms
SynonymSource
2-(4-Methyl-5-thiazolyl)ethyl octanoic acidGenerator
2-(4-Methyl-1,3-thiazol-5-yl)ethyl octanoic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.0093 g/LALOGPS
logP4.71ALOGPS
logP3.78ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)2.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.19 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity74.11 m³·mol⁻¹ChemAxon
Polarizability31.44 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H23NO2S
IUPAC name2-(4-methyl-1,3-thiazol-5-yl)ethyl octanoate
InChI IdentifierInChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-14(16)17-10-9-13-12(2)15-11-18-13/h11H,3-10H2,1-2H3
InChI KeyOGJATLSJIMPQBD-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCC(=O)OCCC1=C(C)N=CS1
Average Molecular Weight269.403
Monoisotopic Molecular Weight269.144949675
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
  • Fatty acid ester
  • Fatty acyl
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9700000000-2037b55f2c50a034adf2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00fr-1890000000-022951e6b367551f8068JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3910000000-8ff18fbd49ee4e0b7fadJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054o-9300000000-352e8bbc0f8d2938298fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-1970000000-54643494f5f83e4e5b40JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002g-4920000000-14ad0b06f490862d9172JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9700000000-a9418212f18c26745f31JSpectraViewer
ChemSpider ID21105955
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID53338773
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32423
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2512
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1593771
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
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  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