Showing Compound Ethyl formate (FDB003253)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:43 UTC

Update date

2019-11-26 02:58:42 UTC

Primary ID

FDB003253

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl formate

Description

Ethyl formate, also known as areginal or ethyl methanoate, 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 formate is an alcohol, bitter, and cognac tasting compound. Ethyl formate has been detected, but not quantified in, several different foods, such as herbs and spices, breakfast cereal, arabica coffees (Coffea arabica), herbal tea, and pineapples (Ananas comosus). This could make ethyl formate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Ethyl formate.

CAS Number

109-94-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Aethylformiat	ChEBI
Areginal	ChEBI
Carboxylate oxaethane	Generator
Carboxylic acid oxaethane	ChEBI
Ethyl ester OF formic acid	HMDB
Ethyl ester of formic acid	biospider
Ethyl formic acid	Generator
Ethyl formic ester	ChEBI
Ethyl methanoate	ChEBI
Ethyl methanoic acid	Generator

Showing 1 to 10 of 19 entries

Predicted Properties

Property	Value	Source
Water Solubility	305 g/L	ALOGPS
logP	0.38	ALOGPS
logP	0.23	ChemAxon
logS	0.61	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	17.67 m³·mol⁻¹	ChemAxon
Polarizability	7.32 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C3H6O2

IUPAC name

ethyl formate

InChI Identifier

InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3

InChI Key

WBJINCZRORDGAQ-UHFFFAOYSA-N

Isomeric SMILES

CCOC=O

Average Molecular Weight

74.0785

Monoisotopic Molecular Weight

74.036779436

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

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

ethyl ester (CHEBI:52342 )
formate ester (CHEBI:52342 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 54°	DFC
Charge	Not Available
Density	d20 0.92	DFC
Experimental logP	0.23	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	88.2 mg/mL at 25 oC	HANSCH,C et al. (1968)
Isoelectric point	Not Available
Mass Composition	C 48.64%; H 8.16%; O 43.20%	DFC
Melting Point	Mp -80.5°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Ethyl formate, non-derivatized, GC-MS Spectrum	splash10-0059-9000000000-af41fd3c13c388901951	Spectrum
GC-MS	Ethyl formate, non-derivatized, GC-MS Spectrum	splash10-0059-9000000000-eb53d7dda3275b010878	Spectrum
GC-MS	Ethyl formate, non-derivatized, GC-MS Spectrum	splash10-0059-9000000000-639550e9e1c74fbbccb1	Spectrum
GC-MS	Ethyl formate, non-derivatized, GC-MS Spectrum	splash10-0059-9000000000-af41fd3c13c388901951	Spectrum
GC-MS	Ethyl formate, non-derivatized, GC-MS Spectrum	splash10-0059-9000000000-eb53d7dda3275b010878	Spectrum
GC-MS	Ethyl formate, non-derivatized, GC-MS Spectrum	splash10-0059-9000000000-639550e9e1c74fbbccb1	Spectrum
Predicted GC-MS	Ethyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-9000000000-4e7fec3a3563b3646dac	Spectrum
Predicted GC-MS	Ethyl formate, 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	splash10-004i-9000000000-f332b78fc3540f1d8cba	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-9000000000-a60a39738e3d9ba3b245	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002b-9000000000-f3f53bc8df222e96faba	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-17cb369d3f239dfc1d35	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-bef1fd03fe4be52d7d20	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-53f92a088cfd840983ef	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-9000000000-3804e6a80d0d30de97a8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-9000000000-726bddcb8b2753b0a877	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-ff7c837564b364e8e251	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dl-9000000000-5a3fa4459d9426fc27f2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-d948d5d95ae14e701f57	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9000000000-0d069e9b5cbed1eb132c	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7734

ChEMBL ID

CHEMBL44215

KEGG Compound ID

Not Available

Pubchem Compound ID

8025

Pubchem Substance ID

Not Available

ChEBI ID

52342

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31229

CRC / DFC (Dictionary of Food Compounds) ID

CTZ11-V:CTZ11-V

EAFUS ID

1202

Dr. Duke ID

ETHYL-FORMATE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

109-94-4

GoodScent ID

rw1015051

SuperScent ID

Not Available

Wikipedia ID

Ethyl_formate

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

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Showing 1 to 1 of 1 entries

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
alcohol	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter	Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
cognac	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ethereal	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.
pungent	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
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.