Showing Compound 2-Phenylethyl 2-furancarboxylate (FDB016853)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:41 UTC

Update date

2015-07-20 23:33:25 UTC

Primary ID

FDB016853

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Phenylethyl 2-furancarboxylate

Description

2-Phenylethyl 2-furancarboxylate belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. 2-Phenylethyl 2-furancarboxylate is a honey, mushroom, and musty tasting compound. Based on a literature review very few articles have been published on 2-Phenylethyl 2-furancarboxylate.

CAS Number

7149-32-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Phenylethyl 2-furancarboxylic acid	Generator
2-Furancarboxylic acid, 2-phenylethyl ester	HMDB
2-Furanecarboxylic acid, 2-phenylethyl ester	HMDB
2-Furoic acid, phenethyl ester	HMDB
2-Phenylethyl 2-furoate	HMDB
beta-Phenylethyl furoate	HMDB
FEMA 2865	HMDB
Phenethyl 2-furoate	HMDB
2-Phenylethyl furan-2-carboxylic acid	Generator
2-Phenylethyl 2-furancarboxylate	db_source
Beta-phenylethyl furoate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.065 g/L	ALOGPS
logP	3.03	ALOGPS
logP	3.05	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-4.6	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	59.84 m³·mol⁻¹	ChemAxon
Polarizability	23.02 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

2-phenylethyl furan-2-carboxylate

InChI Identifier

InChI=1S/C13H12O3/c14-13(12-7-4-9-15-12)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2

InChI Key

QKPSYARWSBJEDY-UHFFFAOYSA-N

Isomeric SMILES

O=C(OCCC1=CC=CC=C1)C1=CC=CO1

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
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 - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 72.21%; H 5.59%; O 22.20%	DFC
Melting Point	Not Available
Boiling Point	Not Available
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
GC-MS	2-Phenylethyl 2-furancarboxylate, non-derivatized, GC-MS Spectrum	splash10-0udj-8900000000-25d5d3ade6100e5acda9	Spectrum
GC-MS	2-Phenylethyl 2-furancarboxylate, non-derivatized, GC-MS Spectrum	splash10-0udj-8900000000-25d5d3ade6100e5acda9	Spectrum
Predicted GC-MS	2-Phenylethyl 2-furancarboxylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000g-9100000000-4816f9d298a13b9c5f86	Spectrum
Predicted GC-MS	2-Phenylethyl 2-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-0490000000-a895adca2cd86ecc4314	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1910000000-8e76c2d409e383a175b5	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9400000000-3374cc84f7f22311463d	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0390000000-4ff3c221e0c75aeec803	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xr-5920000000-74046930083395c3b6a4	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9200000000-b346087a1788371f270a	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-2190000000-c5bc509cbcdb187cfbba	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9100000000-8a32e36c0c2f01d846f1	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-171a111f1a9a8b425292	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-2930000000-4cc8dc1098047387fe3d	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052g-9400000000-6a12ea739fbeafb9ee10	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056v-9200000000-f908b6fd7b12aef8e0b4	Spectrum

NMR

Not Available

External Links

ChemSpider ID

220359

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

251531

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37723

CRC / DFC (Dictionary of Food Compounds) ID

BNJ06-U:KTO54-R

EAFUS ID

2965

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

rw1033701

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
honey	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mushroom	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.