Showing Compound Hexyl 2-furoate (FDB016855)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:41 UTC

Update date

2015-07-20 23:33:26 UTC

Primary ID

FDB016855

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hexyl 2-furoate

Description

Hexyl 2-furoate belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Hexyl 2-furoate is a sweet, apple, and floral tasting compound. Based on a literature review very few articles have been published on Hexyl 2-furoate.

CAS Number

39251-86-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Hexyl 2-furoic acid	Generator
2-Furancarboxylic acid, hexyl ester	HMDB
FEMA 2571	HMDB
Hexyl 2-furancarboxylate	HMDB
Hexyl furoate	HMDB
Hexyl furan-2-carboxylic acid	Generator
Hexyl 2-furoate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.074 g/L	ALOGPS
logP	3.53	ALOGPS
logP	3.25	ChemAxon
logS	-3.4	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	7	ChemAxon
Refractivity	53.55 m³·mol⁻¹	ChemAxon
Polarizability	22.41 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

C11H16O3

IUPAC name

hexyl furan-2-carboxylate

InChI Identifier

InChI=1S/C11H16O3/c1-2-3-4-5-8-14-11(12)10-7-6-9-13-10/h6-7,9H,2-5,8H2,1H3

InChI Key

KMLFVAGUWNPADU-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCOC(=O)C1=CC=CO1

Average Molecular Weight

196.2429

Monoisotopic Molecular Weight

196.109944378

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
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

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 67.32%; H 8.22%; O 24.46%	DFC
Melting Point	Not Available
Boiling Point	Bp 252°	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	n20D 1.0170	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Hexyl 2-furoate, non-derivatized, GC-MS Spectrum	splash10-03dj-9500000000-d4f648bf12a127d40665	Spectrum
GC-MS	Hexyl 2-furoate, non-derivatized, GC-MS Spectrum	splash10-03dj-9500000000-d4f648bf12a127d40665	Spectrum
Predicted GC-MS	Hexyl 2-furoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-9000000000-3ee90e0d2333df8f155b	Spectrum
Predicted GC-MS	Hexyl 2-furoate, 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	splash10-0002-3900000000-94d4c40a3f1fa4c47503	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9300000000-b8589c688370cfe53ef1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-6a41b636776e190726ed	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-fa8eee9a10321f6e3441	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-4900000000-775f243640df2ec7617a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9100000000-c29cedc65eb1419b76df	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9300000000-628fc1f7198abc7b3d86	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-9000000000-1810a63c4553a1b38022	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gba-9000000000-56a8d4df7f77ea25c402	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014j-9700000000-74a8515be56decab452a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9100000000-92024082413bdd1d2081	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-948389c2604827d52d31	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55834

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61984

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37725

CRC / DFC (Dictionary of Food Compounds) ID

BNJ06-U:KTO56-T

EAFUS ID

1680

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

rw1005671

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

Showing Compound Hexyl 2-furoate (FDB016855)

Structure for FDB016855 (Hexyl 2-furoate)