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Showing Compound 2-Acetyl-4,5-dihydrothiazole (FDB011630)

Record Information
Version1.0
Creation date2010-04-08 22:09:44 UTC
Update date2019-11-26 03:05:10 UTC
Primary IDFDB011630
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Acetyl-4,5-dihydrothiazole
Description2-Acetyl-4,5-dihydrothiazole belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. 2-Acetyl-4,5-dihydrothiazole is a bread, chip, and corn tasting compound. 2-Acetyl-4,5-dihydrothiazole has been detected, but not quantified in, alcoholic beverages and corns (Zea mays). This could make 2-acetyl-4,5-dihydrothiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Acetyl-4,5-dihydrothiazole.
CAS Number29926-41-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-(4,5-dihydro-1,3-Thiazol-2-yl)ethanoneHMDB
1-(4,5-dihydro-2-Thiazolyl)-ethanoneHMDB
1-(4,5-dihydro-2-Thiazolyl)ethanone, 9ciHMDB
2-Acetyl-2-thiazolineHMDB
2-AcetylthiazolineHMDB
2-Thiazoline, 2-acetylHMDB
AcetylthiazolineHMDB
FEMA 3817HMDB
Methyl 2-thiazolin-2-yl ketone, 8ciHMDB
1-(4,5-Dihydro-1,3-thiazol-2-yl)ethanonebiospider
1-(4,5-Dihydro-2-thiazolyl)ethanone, 9CIdb_source
2-acetylthiazolinebiospider
Ethanone, 1-(4,5-dihydro-2-thiazolyl)-biospider
Methyl 2-thiazolin-2-yl ketone, 8CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility5.15 g/LALOGPS
logP0.53ALOGPS
logP1ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)18.38ChemAxon
pKa (Strongest Basic)2.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.24 m³·mol⁻¹ChemAxon
Polarizability12.88 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H7NOS
IUPAC name1-(4,5-dihydro-1,3-thiazol-2-yl)ethan-1-one
InChI IdentifierInChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3
InChI KeyFZOZFDAMVVEZSJ-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1=NCCS1
Average Molecular Weight129.18
Monoisotopic Molecular Weight129.024834541
Classification
Description Belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolines
Sub ClassThiazolines
Direct ParentThiazolines
Alternative Parents
Substituents
  • Meta-thiazoline
  • Ketone
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
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 PointMp 25-26°DFC
Boiling PointBp11 94°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 Indexn20D 1.5294DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Acetyl-4,5-dihydrothiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-41b8c24ad55e6d4a0726Spectrum
Predicted GC-MS2-Acetyl-4,5-dihydrothiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Acetyl-4,5-dihydrothiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-6a7fc95ebd43e6f8e45f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-3900000000-ccd194aa1d8e9a43b3772016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-cbcf099e196f86821fb52016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fb9-3900000000-5f9aa5b87d6493bd201f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002r-9300000000-5e2d035bdeecf5d991e82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-9000000000-9263fff1d71a3bd7f5b82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0550-9300000000-ba67bf64b24d2cc557c92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-cf90cabe31b090d8660f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9200000000-818a15a5d8f864bf32ce2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-0d28d9db8ec54bdd9fdc2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001l-9400000000-d6bcc242cd2eef90dead2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0r03-9000000000-76397b77d3ceed6cbb2d2021-09-24View Spectrum
NMRNot Available
ChemSpider ID147905
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID169110
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33561
CRC / DFC (Dictionary of Food Compounds) IDGWJ93-G:GWJ93-G
EAFUS ID55
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID29926-41-8
GoodScent IDrw1038521
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
roast
  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
popcorn
  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
corn
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chip
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
taco
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
potato
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
toasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bread
  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