Record Information
Version1.0
Creation date2010-04-08 22:15:32 UTC
Update date2015-07-21 06:51:14 UTC
Primary IDFDB021198
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Ethoxythiazole
DescriptionFlavouring ingredient
CAS Number15679-19-3
Structure
Thumb
Synonyms
SynonymSource
2-Ethoxy-thiazoleHMDB
2-Thiazolyl ethyl etherHMDB
Ethyl 2-thiazolyl etherHMDB
FEMA 3340HMDB
2-Ethoxy-1,3-thiazolebiospider
2-Ethoxythiazoledb_source
Ethyl 2-thiazolyl Etherbiospider
Thiazole, 2-ethoxy-biospider
Predicted Properties
PropertyValueSource
Water Solubility3.96 g/LALOGPS
logP1.49ALOGPS
logP1.52ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)0.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22.12 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.95 m³·mol⁻¹ChemAxon
Polarizability13.03 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H7NOS
IUPAC name2-ethoxy-1,3-thiazole
InChI IdentifierInChI=1S/C5H7NOS/c1-2-7-5-6-3-4-8-5/h3-4H,2H2,1H3
InChI KeyNDUWJHRKDYXRAD-UHFFFAOYSA-N
Isomeric SMILESCCOC1=NC=CS1
Average Molecular Weight129.18
Monoisotopic Molecular Weight129.024834541
Classification
Description belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAlkyl aryl ethers
Alternative Parents
Substituents
  • Alkyl aryl ether
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 46.49%; H 5.46%; N 10.84%; O 12.39%; S 24.82%DFC
Melting PointNot Available
Boiling PointBp3.7 35°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, Positivesplash10-0pdl-9400000000-5b26344d9ab5717908daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-6900000000-2509d5ba65931cd365dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-2900000000-0e41d1da2b1817c88ff5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-8743f9a45cefb1b11159View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-4900000000-c925f59ba2c86a8841adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9000000000-8a4c413f95187a518bb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05o3-9000000000-9e93e0f68ce140ed08e9View in MoNA
ChemSpider ID55689
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61809
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41282
CRC / DFC (Dictionary of Food Compounds) IDMMH80-M:NMZ57-H
EAFUS ID1129
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1022201
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
musty
  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.
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meat
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
burnt
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
phenolic
  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