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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:44:38 UTC
Update Date2021-10-13 07:05:17 UTC
HMDB IDHMDB0037492
Secondary Accession Numbers
  • HMDB37492
Metabolite Identification
Common NameEthyl methyl-p-tolylglycidate
DescriptionEthyl methyl-p-tolylglycidate belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. Ethyl methyl-p-tolylglycidate is a sweet, berry, and cherry tasting compound. Based on a literature review very few articles have been published on Ethyl methyl-p-tolylglycidate.
Structure
Data?1563863040
Synonyms
ValueSource
Ethyl methyl-p-tolylglycidic acidGenerator
Ethyl 2,3-epoxy-3-P-tolylbutyrateHMDB
Ethyl 3-methyl-3-(4-methylphenyl)oxiranecarboxylateHMDB
Ethyl 3-methyl-3-(P-tolyl)glycidateHMDB
Ethyl methyl-P-methylphenylglycidateHMDB
FEMA 3757HMDB
Ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylic acidGenerator
Chemical FormulaC13H16O3
Average Molecular Weight220.2643
Monoisotopic Molecular Weight220.109944378
IUPAC Nameethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate
Traditional Nameethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate
CAS Registry Number74367-97-8
SMILES
CCOC(=O)C1OC1(C)C1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C13H16O3/c1-4-15-12(14)11-13(3,16-11)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3
InChI KeyRJQNJKOCFCXTHZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentToluenes
Alternative Parents
Substituents
  • Toluene
  • Oxirane carboxylic acid
  • Oxirane carboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Dialkyl ether
  • Oxirane
  • Ether
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Carbonyl group
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point123.00 to 125.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility32.02 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.887 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.32 g/LALOGPS
logP10(2.66) g/LALOGPS
logP10(2.72) g/LChemAxon
logS10(-2.8) g/LALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.35 m³·mol⁻¹ChemAxon
Polarizability24.28 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+152.88431661259
DarkChem[M-H]-151.24131661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl methyl-p-tolylglycidateCCOC(=O)C1OC1(C)C1=CC=C(C)C=C12232.0Standard polar33892256
Ethyl methyl-p-tolylglycidateCCOC(=O)C1OC1(C)C1=CC=C(C)C=C11551.6Standard non polar33892256
Ethyl methyl-p-tolylglycidateCCOC(=O)C1OC1(C)C1=CC=C(C)C=C11628.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl methyl-p-tolylglycidate GC-MS (Non-derivatized) - 70eV, Positivesplash10-016s-4900000000-953cc5c34543d42f7df42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl methyl-p-tolylglycidate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 10V, Positive-QTOFsplash10-00di-1490000000-caf0497e78313acd79b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 20V, Positive-QTOFsplash10-00bd-5930000000-024d3b6559d2ed10a7f42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 40V, Positive-QTOFsplash10-016r-9800000000-5f15e3d09859dc7f75d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 10V, Negative-QTOFsplash10-014j-5950000000-da9fa995fbbe5a6884012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 20V, Negative-QTOFsplash10-00dj-6920000000-75040926400520b074c22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 40V, Negative-QTOFsplash10-0002-9400000000-f137eef35186e3206bce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 10V, Negative-QTOFsplash10-00xr-0910000000-6bb4f08aed339852e9e42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 20V, Negative-QTOFsplash10-00yi-6900000000-044a9e32afb854e335e12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 40V, Negative-QTOFsplash10-01bc-9500000000-2de270344ca7dfd615682021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 10V, Positive-QTOFsplash10-00ba-2920000000-d8bc17ef2438eae60c182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 20V, Positive-QTOFsplash10-014i-6910000000-02f325a28b79678612c32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 40V, Positive-QTOFsplash10-014l-9300000000-034c312537eeda3a438d2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016565
KNApSAcK IDNot Available
Chemspider ID4515093
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362581
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1038121
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .