Showing Compound Ethyl 2-furanpropionate (FDB010904)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:21 UTC

Update date

2019-11-26 03:04:16 UTC

Primary ID

FDB010904

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl 2-furanpropionate

Description

Ethyl 2-furanpropionate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Ethyl 2-furanpropionate.

CAS Number

10031-90-0

Structure

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

Synonyms

Synonym	Source
Ethyl 2-furanpropionic acid	Generator
2-Furanpropanoic acid, ethyl ester	HMDB
2-Furanpropionic acid, ethyl ester	HMDB
2-Furanpropionic acid, ethyl ester (8ci)	HMDB
Ethyl 2-furanpropanoate	HMDB
ETHYL 3(2-furyl)propanoATE	HMDB
Ethyl 3-(2-furyl)propanoate	HMDB
Ethyl 3-(2-furyl)propionate	HMDB
Ethyl 3-(alpha-furyl)propionate	HMDB
Ethyl alpha-furyl)propionate	HMDB
Ethyl beta-furylpropionate	HMDB
Ethyl furan-2-propionate	HMDB
Ethyl furfhydracrylate	HMDB
Ethyl furfurylacetate	HMDB
Ethyl furfurylhydracrylate	HMDB
FEMA 2435	HMDB
Ethyl 3-(furan-2-yl)propanoic acid	Generator
Ethyl 2-furanpropionate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	2.11 g/L	ALOGPS
logP	2.26	ALOGPS
logP	1.46	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	44.03 m³·mol⁻¹	ChemAxon
Polarizability	18.1 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

C9H12O3

IUPAC name

ethyl 3-(furan-2-yl)propanoate

InChI Identifier

InChI=1S/C9H12O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-4,7H,2,5-6H2,1H3

InChI Key

OWIWZQQFSTZZIG-UHFFFAOYSA-N

Isomeric SMILES

CCOC(=O)CCC1=CC=CO1

Average Molecular Weight

168.1898

Monoisotopic Molecular Weight

168.07864425

Classification

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Heteroaromatic compound
Furan
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 64.27%; H 7.19%; O 28.54%	DFC
Melting Point	Mp 24.5°	DFC
Boiling Point	Bp4 94-98°	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 2-furanpropionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002b-9100000000-6760f5286591e7ce5525	Spectrum
Predicted GC-MS	Ethyl 2-furanpropionate, 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	splash10-014i-1900000000-55bacf7d7927c434b1a1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-7900000000-9c818b208700258d4ec8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05ot-9000000000-183c5554ccdd6c198665	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01b9-1900000000-750b6842e20adb3d5422	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00xs-5900000000-aafd5d00766665ad0753	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052n-9200000000-e54c46ff4077fa03632f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0592-9300000000-c9bb3c8fd0993e58ca92	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-15158981c653741f216c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-d234989fee9a9c985960	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0159-9700000000-dab0be46db078f761f7d	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gi3-9400000000-61beedcb8998308c8df7	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9000000000-ce9f40313470ee79b0a4	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55373

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61450

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32921

CRC / DFC (Dictionary of Food Compounds) ID

FTS34-C:FTS35-D

EAFUS ID

1204

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

rw1025231

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
sweet	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.
pineapple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.