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Showing Compound 2,5-Dihydro-2,4,5-trimethyloxazole (FDB003220)

Record Information
Version1.0
Creation date2010-04-08 22:05:42 UTC
Update date2020-02-24 19:10:41 UTC
Primary IDFDB003220
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,5-Dihydro-2,4,5-trimethyloxazole
Description2,5-Dihydro-2,4,5-trimethyloxazole belongs to the class of organic compounds known as oxazolines. These are organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds. 2,5-Dihydro-2,4,5-trimethyloxazole is a caramel, green, and musty tasting compound. 2,5-Dihydro-2,4,5-trimethyloxazole has been detected, but not quantified in, nuts. This could make 2,5-dihydro-2,4,5-trimethyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,5-Dihydro-2,4,5-trimethyloxazole.
CAS Number22694-96-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2,4,5-Trimethyl-2,5-dihydrooxazoleHMDB
2,4,5-Trimethyl-3-oxazolineHMDB
2,4,5-Trimethyl-3-oxazoline, 8ciHMDB
2,4,5-Trimethyl-delta-3-oxazolineHMDB
2,5-dihydro-2,4,5-Trimethl-oxazoleHMDB
2,5-dihydro-2,4,5-Trimethyl-oxazoleHMDB
FEMA 3525HMDB
2,4,5-Trimethyl-3-oxazoline, 8CIdb_source
2,4,5-trimethyl-delta-3-oxazolinebiospider
3-Oxazoline, 2,4,5-trimethyl-biospider
Oxazole, 2,5-dihydro-2,4,5-trimethl-biospider
Oxazole, 2,5-dihydro-2,4,5-trimethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility9.16 g/LALOGPS
logP0.54ALOGPS
logP0.91ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)2.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area21.59 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.78 m³·mol⁻¹ChemAxon
Polarizability12.72 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H11NO
IUPAC name2,4,5-trimethyl-2,5-dihydro-1,3-oxazole
InChI IdentifierInChI=1S/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3
InChI KeyYFSGRMONVCFYTC-UHFFFAOYSA-N
Isomeric SMILESCC1OC(C)C(C)=N1
Average Molecular Weight113.1576
Monoisotopic Molecular Weight113.084063979
Classification
Description Belongs to the class of organic compounds known as oxazolines. These are organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolines
Sub ClassOxazolines
Direct ParentOxazolines
Alternative Parents
Substituents
  • Oxazoline
  • Ketimine
  • Oxacycle
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 63.69%; H 9.80%; N 12.38%; O 14.14%DFC
Melting PointNot Available
Boiling PointBp12 45-47°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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,5-Dihydro-2,4,5-trimethyloxazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002f-9000000000-18ea57e22dccc94baf0bSpectrum
Predicted GC-MS2,5-Dihydro-2,4,5-trimethyloxazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2,5-Dihydro-2,4,5-trimethyloxazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2900000000-b5e01a3e58f4e654a6852016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-6900000000-3f16324a7f9b1ecfc0602016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9000000000-13c01c05c2534e1063692016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-9ada6691af320522a61e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-4900000000-36b5a2e411b35fb7090c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-65c822f709c4dcb8b2812016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03k9-7900000000-791a04df27ac61761dd02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fu-9100000000-9b037f7bf22e5494120f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-b745aa03053145ac1de32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01q9-9400000000-7b0896de8be2baef413e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9100000000-c94541b065241ea671af2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-6053bdef9684a7e6ea072021-09-24View Spectrum
NMRNot Available
ChemSpider ID29208
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID31492
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31199
CRC / DFC (Dictionary of Food Compounds) IDCTM85-H:CTM85-H
EAFUS ID3762
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1009461
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.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wood
  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.
caramel
  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