Showing Compound Ethyl 2-phenyl-3-furancarboxylate (FDB017225)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:58 UTC

Update date

2015-07-20 23:36:31 UTC

Primary ID

FDB017225

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl 2-phenyl-3-furancarboxylate

Description

Ethyl 2-phenyl-3-furancarboxylate belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Ethyl 2-phenyl-3-furancarboxylate is a cherry and fruity tasting compound. Based on a literature review very few articles have been published on Ethyl 2-phenyl-3-furancarboxylate.

CAS Number

50626-02-3

Structure

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

Synonyms

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Synonym	Source
2-Phenyl-3-carbethoxyfuran	HMDB
3-Furancarboxylic acid, 2-phenyl-, ethyl ester	HMDB
Ethyl 2-phenyl-3-furancarboxylate	biospider
Ethyl 2-phenyl-3-furancarboxylic acid	Generator
Ethyl 2-phenyl-3-furoate	HMDB
Ethyl 2-phenylfuran-3-carboxylic acid	Generator
FEMA 3468	HMDB

Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.063 g/L	ALOGPS
logP	3.53	ALOGPS
logP	3.04	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-4.3	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	4	ChemAxon
Refractivity	60.36 m³·mol⁻¹	ChemAxon
Polarizability	22.93 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

C13H12O3

IUPAC name

ethyl 2-phenylfuran-3-carboxylate

InChI Identifier

InChI=1S/C13H12O3/c1-2-15-13(14)11-8-9-16-12(11)10-6-4-3-5-7-10/h3-9H,2H2,1H3

InChI Key

VMAQXZDICAYJMS-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

216.2326

Monoisotopic Molecular Weight

216.07864425

Classification

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furans

Sub Class

Furoic acid and derivatives

Direct Parent

Furoic acid esters

Alternative Parents

Substituents

Furoic acid ester
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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

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Property	Value	Reference
Boiling Point	Bp6 148-154°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 72.21%; H 5.59%; O 22.20%	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 2-phenyl-3-furancarboxylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-2900000000-45168a375add9d9ef930	Spectrum
Predicted GC-MS	Ethyl 2-phenyl-3-furancarboxylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ethyl 2-phenyl-3-furancarboxylate, 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-0690000000-02c03dc5e70b49cc865a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00xr-1920000000-6fbc9cf3c1043d4bedf2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-8900000000-30893aa11591369b015e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1490000000-3014a850d5728edfe91e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014l-1940000000-e52f3c868c7e96f783e0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03xu-2900000000-1ce386d011f673ad2ff8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0920000000-5a969f107a4582ce6edd	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-2900000000-6f7ebd044581be34d406	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0096-9600000000-981665cf2f9aa29ffab1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014l-0590000000-67095a3456e7a00cd1ab	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0910000000-93f5c64a7ab7cbc15907	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-3900000000-21637b94e351c5c55a8b	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55854

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

62007

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38017

CRC / DFC (Dictionary of Food Compounds) ID

GWZ83-F:KWO17-D

EAFUS ID

3002

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

rw1036371

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

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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

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Flavor	Citations
cherry	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.

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference