Draw The Structure Of Ethyl Propanoate

Record Information

Version

1.0

Creation date

2010-04-08 22:05:44 UTC

Update date

2019-11-26 02:58:47 UTC

Primary ID

FDB003278

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl 2-methylpropanoate

Description

Ethyl 2-methylpropanoate, also known as ethyl 2,2-dimethylacetate or isobutyric acid ethyl ester, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Ethyl 2-methylpropanoate is a sweet, alcoholic, and ethereal tasting compound. Ethyl 2-methylpropanoate is found, on average, in the highest concentration within red wine. Ethyl 2-methylpropanoate has also been detected, but not quantified in, several different foods, such as pineapples (Ananas comosus), apples (Malus pumila), alcoholic beverages, evergreen blackberries (Rubus laciniatus), and fruits. This could make ethyl 2-methylpropanoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ethyl 2-methylpropanoate.

CAS Number

97-62-1

Structure

MOLSDFPDBSMILESInChI

Synonyms

Synonym	Source
Ethyl 2,2-dimethylacetate	ChEBI
Isobutyric acid ethyl ester	ChEBI
Ethyl 2,2-dimethylacetic acid	Generator
Isobutyrate ethyl ester	Generator
Ethyl 2-methylpropanoic acid	Generator
Ethyl 2-methylpropanoate, 9ci	HMDB
Ethyl 2-methylpropionate	HMDB
Ethyl ester OF 2-methyl-propanoic acid	HMDB
Ethyl isobutanoate	HMDB
Ethyl isobutyrate	HMDB
Ethyl-2-methylproanoate	HMDB
Ethylisobutyrate	HMDB
Ethylmethylpropanoate	HMDB
FEMA 2428	HMDB
Isobutyric acid, ethyl ester	HMDB
Propanoic acid, 2-methyl-, ethyl ester	HMDB
Propionic acid, 2-methyl-, ethyl ester	HMDB
Ethyl 2-methylpropanoate	MeSH
Ethyl 2-methylpropanoate, 9CI	db_source
Ethyl ester of 2-methyl-propanoic acid	biospider

Predicted Properties

Not Available

Chemical Formula

C6H12O2

IUPAC name

InChI Identifier

InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3

InChI Key

WDAXFOBOLVPGLV-UHFFFAOYSA-N

Isomeric SMILES

CCOC(=O)C(C)C

Average Molecular Weight

116.1583

Monoisotopic Molecular Weight

116.083729628

Classification

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Monocarboxylic acids and derivatives
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid methyl ester (CHEBI:87303 )
Wax monoesters (LMFA07010503 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Endogenous
Food

Biological:

Plant

Biological location:

Biofluid and excreta:

Feces

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 62.04%; H 10.41%; O 27.55%	DFC
Melting Point	-88.2 oC
Boiling Point	Bp 110°	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	d204 0.87	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Not Available

NMR

Not Available

External Links

ChemSpider ID

7065

ChEMBL ID

CHEMBL295870

KEGG Compound ID

Not Available

Pubchem Compound ID

7342

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31248

CRC / DFC (Dictionary of Food Compounds) ID

CVK55-C:CVK57-E

EAFUS ID

1237

Dr. Duke ID

ETHYL-2-METHYL-PROPIONATE|ETHYL-ISOBUTYRATE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

97-62-1

GoodScent ID

rw1000751

SuperScent ID

7342

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

Descriptor	ID	Definition	Reference
flavor	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE
irritant			DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
sweet	Arn, H, Acree TE. "Flavornet: A database of aroma compounds based on odor potency in natural products". Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rubber	Arn, H, Acree TE. "Flavornet: A database of aroma compounds based on odor potency in natural products". Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
strawberry	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
ethereal	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.
alcoholic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fusel	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rummy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).