Showing Compound Ethyl 4-methylphenoxyacetate (FDB012505)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:12 UTC

Update date

2015-07-20 22:51:10 UTC

Primary ID

FDB012505

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl 4-methylphenoxyacetate

Description

Ethyl 4-methylphenoxyacetate belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Ethyl 4-methylphenoxyacetate is a cherry, fruity, and hay tasting compound. Based on a literature review very few articles have been published on Ethyl 4-methylphenoxyacetate.

CAS Number

67028-40-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Ethyl 4-methylphenoxyacetic acid	Generator
Acetic acid, (4-methylphenoxy)-, ethyl ester	HMDB
Acetic acid, 2-(4-methylphenoxy)-, ethyl ester	HMDB
Acetic acid, P-tolyloxy-, ethyl ester	HMDB
Ethyl (4-methylphenoxy)acetate	HMDB
Ethyl (P-tolyloxy)acetate	HMDB
Ethyl P-cresoxyacetate	HMDB
Ethyl P-tolyloxyacetate	HMDB
FEMA 3157	HMDB
Ethyl 2-(4-methylphenoxy)acetic acid	Generator
Acetic acid, p-tolyloxy-, ethyl ester	biospider
Ethyl (p-tolyloxy)acetate	biospider
Ethyl 4-methylphenoxyacetate	db_source
Ethyl p-cresoxyacetate	biospider
Ethyl p-tolyloxyacetate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	2.51	ALOGPS
logP	2.31	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	53.16 m³·mol⁻¹	ChemAxon
Polarizability	21.11 Å³	ChemAxon
Number of Rings	1	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

C11H14O3

IUPAC name

ethyl 2-(4-methylphenoxy)acetate

InChI Identifier

InChI=1S/C11H14O3/c1-3-13-11(12)8-14-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3

InChI Key

UMNOIMVMNARUSB-UHFFFAOYSA-N

Isomeric SMILES

CCOC(=O)COC1=CC=C(C)C=C1

Average Molecular Weight

194.2271

Monoisotopic Molecular Weight

194.094294314

Classification

Description

Belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxyacetic acid derivatives

Direct Parent

Phenoxyacetic acid derivatives

Alternative Parents

Substituents

Phenoxyacetate
Phenoxy compound
Phenol ether
Toluene
Alkyl aryl ether
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 68.02%; H 7.26%; O 24.71%	DFC
Melting Point	Not Available
Boiling Point	Bp740 266-267°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Ethyl 4-methylphenoxyacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a6r-7900000000-de1ebdf401558658a235	Spectrum
Predicted GC-MS	Ethyl 4-methylphenoxyacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ethyl 4-methylphenoxyacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0006-9200000000-1140cdd9f83b8babd76a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0006-9200000000-956e03ebeda3646f6d11	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-000f-0900000000-b4dd7efbab8d7adbd2bc	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0006-0900000000-3090c47bb7389716eb38	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-000f-5900000000-5d5bd9e143ef78e14ac4	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0006-9500000000-fcce7c7251656ecea52a	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1900000000-3e72e8438712ad0a6f32	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-3900000000-98c2c6569a6d99b60697	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9400000000-a9467051de53da0aa6e3	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0005-2900000000-4fa74c08d771cefb435b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-a273fb2f671b7577fa1e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-6900000000-b210b90d2b8ce28573ec	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-2900000000-3a9002bf8ebe6695a7e8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9400000000-2724cf992eaaea978d24	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-5900000000-dd74ae8643d2fff4ad3a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-6900000000-f07d5cd37dbddca27e17	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9600000000-3af8c9a396b28692b11d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a9f59482710438a740fe	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

3263307

ChEMBL ID

CHEMBL3186260

KEGG Compound ID

Not Available

Pubchem Compound ID

4047281

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34206

CRC / DFC (Dictionary of Food Compounds) ID

HGY58-Z:HHO03-O

EAFUS ID

1133

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

rw1023241

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
fruity	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.
hay	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.