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4-methyl-5-(β-hydroxyethyl)thiazole (FDB030512)

Record Information
Version1.0
Creation date2015-05-07 19:24:42 UTC
Update date2019-11-26 03:21:47 UTC
Primary IDFDB030512
Secondary Accession Numbers
  • FDB010974
Chemical Information
FooDB Name4-methyl-5-(β-hydroxyethyl)thiazole
Description5-(2-hydroxyethyl)-4-methylthiazole, also known as 4-methyl-5-thiazolethanol or 4-methyl-5-(β-hydroxyethyl)thiazole, is a member of the class of compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. 5-(2-hydroxyethyl)-4-methylthiazole is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 5-(2-hydroxyethyl)-4-methylthiazole is a cooked beef juice, fatty, and sulfur tasting compound and can be found in a number of food items such as nuts, cereals and cereal products, alcoholic beverages, and mushrooms, which makes 5-(2-hydroxyethyl)-4-methylthiazole a potential biomarker for the consumption of these food products. 5-(2-hydroxyethyl)-4-methylthiazole can be found primarily in feces. 5-(2-hydroxyethyl)-4-methylthiazole exists in all living species, ranging from bacteria to humans.
CAS Number137-00-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.26 g/LALOGPS
logP0.67ALOGPS
logP0.42ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)15.62ChemAxon
pKa (Strongest Basic)3.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area33.12 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.32 m³·mol⁻¹ChemAxon
Polarizability14.92 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H9NOS
IUPAC name2-(4-methyl-1,3-thiazol-5-yl)ethan-1-ol
InChI IdentifierInChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
InChI KeyBKAWJIRCKVUVED-UHFFFAOYSA-N
Isomeric SMILESCC1=C(CCO)SC=N1
Average Molecular Weight143.207
Monoisotopic Molecular Weight143.040484605
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
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS5-(2-Hydroxyethyl)-4-methylthiazole, 1 TMS, GC-MS Spectrumsplash10-0udi-3910000000-2c7da803c60f23e92cb8Spectrum
GC-MS5-(2-Hydroxyethyl)-4-methylthiazole, non-derivatized, GC-MS Spectrumsplash10-03di-3900000000-373fe84bca11e1b9a8e8Spectrum
GC-MS5-(2-Hydroxyethyl)-4-methylthiazole, non-derivatized, GC-MS Spectrumsplash10-0udi-3910000000-2c7da803c60f23e92cb8Spectrum
GC-MS5-(2-Hydroxyethyl)-4-methylthiazole, non-derivatized, GC-MS Spectrumsplash10-0udi-2910000000-917762a1db7938b1744aSpectrum
Predicted GC-MS5-(2-Hydroxyethyl)-4-methylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-5900000000-a533361156b4169f3662Spectrum
Predicted GC-MS5-(2-Hydroxyethyl)-4-methylthiazole, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9320000000-2699a9d0d4585266a9fbSpectrum
Predicted GC-MS5-(2-Hydroxyethyl)-4-methylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5-(2-Hydroxyethyl)-4-methylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-0900000000-752807b0316740b2f0942017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-0900000000-78f29564099d057faa392017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03di-1900000000-eed8b0468f9906ba231c2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03di-3900000000-f44ad5d4a3225d9b0bcc2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03di-9700000000-33a95f67a6613491886d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-01ox-0900000000-06db10539c8be16d61092017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-03di-1900000000-0c0977714e57292d99f92017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-03dl-0900000000-88e26c627663843f97082021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-03di-1900000000-0c0977714e57292d99f92021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-0900000000-77f0167f1adcb7bd13de2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-7716ea7b3c84406494642015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ta-9500000000-67d0defea9e8825ae1aa2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ox-1900000000-11ac5d4965cdb773ab472015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006w-9600000000-fbed1a518b95bea3510c2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-7872cc957fe09907a8b72015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-0900000000-2e5c326d07e929018d952021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01u3-8900000000-c889afd6f3bb43d37fdb2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9100000000-b0bb72c5777ad7b7b1a12021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9100000000-b34c758ceec8653ad03f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-9300000000-70a6aa386fb75b9d9b362021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-bb4dcf1719345df440772021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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 IDNot Available
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
sulfur
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference