Record Information
Version1.0
Creation date2010-04-08 22:12:30 UTC
Update date2015-07-20 23:30:54 UTC
Primary IDFDB016565
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl methyl-p-tolylglycidate
DescriptionEthyl methyl-p-tolylglycidate, also known as ethyl 2,3-epoxy-3-p-tolylbutyrate or fema 3757, 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 an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl methyl-p-tolylglycidate is a sweet, berry, and cherry tasting compound.
CAS Number74367-97-8
Structure
Thumb
Synonyms
SynonymSource
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
Ethyl methyl-p-tolylglycidatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.32 g/LALOGPS
logP2.66ALOGPS
logP2.72ChemAxon
logS-2.8ALOGPS
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 RuleYesChemAxon
Chemical FormulaC13H16O3
IUPAC nameethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate
InChI IdentifierInChI=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
Isomeric SMILESCCOC(=O)C1OC1(C)C1=CC=C(C)C=C1
Average Molecular Weight220.2643
Monoisotopic Molecular Weight220.109944378
Classification
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

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.89%; H 7.32%; O 21.79%DFC
Melting PointNot Available
Boiling PointBp4.5 135-140° (mixed isomers)DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1.08DFC
Refractive Indexn25D 1.5041DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-016s-4900000000-953cc5c34543d42f7df4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1490000000-caf0497e78313acd79b2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00bd-5930000000-024d3b6559d2ed10a7f4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016r-9800000000-5f15e3d09859dc7f75d7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-5950000000-da9fa995fbbe5a688401JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dj-6920000000-75040926400520b074c2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9400000000-f137eef35186e3206bceJSpectraViewer
ChemSpider ID4515093
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5362581
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37492
CRC / DFC (Dictionary of Food Compounds) IDKQM04-X:KRN73-D
EAFUS ID1274
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1038121
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
floral
  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.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cherry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery
  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