Showing Compound Octyl 2-furoate (FDB016856)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:41 UTC

Update date

2015-07-20 23:33:27 UTC

Primary ID

FDB016856

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Octyl 2-furoate

Description

Octyl 2-furoate belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Octyl 2-furoate is a creamy, earthy, and mushroom tasting compound. Based on a literature review a significant number of articles have been published on Octyl 2-furoate.

CAS Number

39251-88-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Octyl 2-furoic acid	Generator
2-Furancarboxylic acid, octyl ester	HMDB
FEMA 3518	HMDB
Octyl 2-furancarboxylate	HMDB
Octyl furan-2-carboxylic acid	Generator
Octyl 2-furoate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	4.75	ALOGPS
logP	4.14	ChemAxon
logS	-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	9	ChemAxon
Refractivity	62.75 m³·mol⁻¹	ChemAxon
Polarizability	26.64 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

C13H20O3

IUPAC name

octyl furan-2-carboxylate

InChI Identifier

InChI=1S/C13H20O3/c1-2-3-4-5-6-7-10-16-13(14)12-9-8-11-15-12/h8-9,11H,2-7,10H2,1H3

InChI Key

WVTHGLPXSATJHZ-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCOC(=O)C1=CC=CO1

Average Molecular Weight

224.2961

Monoisotopic Molecular Weight

224.141244506

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

Biological role:

Nutrient

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 69.61%; H 8.99%; O 21.40%	DFC
Melting Point	Not Available
Boiling Point	Bp7 158°	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	d20 0.99	DFC
Refractive Index	n20D 1.4693	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Octyl 2-furoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-9100000000-63288cf89553954a62df	Spectrum
Predicted GC-MS	Octyl 2-furoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Octyl 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	splash10-004i-1490000000-0bbe4190ab189b56dbc7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-4920000000-5da5f030fda509dc9f24	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-3f3d0808cdcab2626aa1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0390000000-85593a35be8657fb4ad3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-4930000000-33c8cc4fc5bbb293f568	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9200000000-ccabf573bb189f9c941a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00xr-5090000000-7e405855c4cabf842149	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9100000000-d4ec044174fcaf985b48	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-5c7da212297ab55e1573	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056s-9250000000-71fe491992016076249e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-8938c0b34130b8667a50	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-b148a1fca902e1e98ff9	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

56626

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

62901

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37726

CRC / DFC (Dictionary of Food Compounds) ID

BNJ06-U:KTO57-U

EAFUS ID

2791

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

rw1036651

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
oily	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.
earthy	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.
creamy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tallow	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 Octyl 2-furoate (FDB016856)

Structure for FDB016856 (Octyl 2-furoate)