Showing Compound Ethyl methyl-p-tolylglycidate (FDB016565)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:30 UTC

Update date

2015-07-20 23:30:54 UTC

Primary ID

FDB016565

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl methyl-p-tolylglycidate

Description

Ethyl 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.

CAS Number

74367-97-8

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Show entries

Search:

Synonym	Source
Ethyl 2,3-epoxy-3-P-tolylbutyrate	HMDB
Ethyl 2,3-epoxy-3-p-tolylbutyrate	biospider
Ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylic acid	Generator
Ethyl 3-methyl-3-(4-methylphenyl)oxiranecarboxylate	HMDB
Ethyl 3-methyl-3-(P-tolyl)glycidate	HMDB
Ethyl 3-methyl-3-(p-tolyl)glycidate	biospider
Ethyl methyl-P-methylphenylglycidate	HMDB
Ethyl methyl-p-methylphenylglycidate	biospider
Ethyl methyl-p-tolylglycidate	biospider
Ethyl methyl-p-tolylglycidic acid	Generator

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	2.66	ALOGPS
logP	2.72	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	60.35 m³·mol⁻¹	ChemAxon
Polarizability	24.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C13H16O3

IUPAC name

ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate

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 Key

RJQNJKOCFCXTHZ-UHFFFAOYSA-N

Isomeric SMILES

CCOC(=O)C1OC1(C)C1=CC=C(C)C=C1

Average Molecular Weight

220.2643

Monoisotopic Molecular Weight

220.109944378

Classification

Description

Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Toluenes

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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp4.5 135-140° (mixed isomers)	DFC
Charge	Not Available
Density	d204 1.08	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 70.89%; H 7.32%; O 21.79%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Ethyl methyl-p-tolylglycidate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-016s-4900000000-953cc5c34543d42f7df4	Spectrum
Predicted GC-MS	Ethyl methyl-p-tolylglycidate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1490000000-caf0497e78313acd79b2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00bd-5930000000-024d3b6559d2ed10a7f4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-016r-9800000000-5f15e3d09859dc7f75d7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014j-5950000000-da9fa995fbbe5a688401	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dj-6920000000-75040926400520b074c2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9400000000-f137eef35186e3206bce	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00xr-0910000000-6bb4f08aed339852e9e4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00yi-6900000000-044a9e32afb854e335e1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01bc-9500000000-2de270344ca7dfd61568	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00ba-2920000000-d8bc17ef2438eae60c18	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-6910000000-02f325a28b79678612c3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9300000000-034c312537eeda3a438d	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4515093

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5362581

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37492

CRC / DFC (Dictionary of Food Compounds) ID

KQM04-X:KRN73-D

EAFUS ID

1274

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1038121

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Show entries

Search:

Flavor	Citations
berry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cherry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.