Showing Compound Furfuryl pentanoate (FDB016857)

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

FDB016857

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Furfuryl pentanoate

Description

Furfuryl pentanoate 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 Furfuryl pentanoate.

CAS Number

36701-01-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Furfuryl pentanoic acid	Generator
2-Furanylmethyl pentanoate	HMDB
2-Furfuryl pentanoate	HMDB
2-Furylmethyl pentanoate	HMDB
alpha-Furfuryl pentanoate	HMDB
FEMA 3397	HMDB
Furfuryl valerate	HMDB
Pentanoic acid, 2-furanylmethyl ester	HMDB
Alpha-furfuryl pentanoate	biospider
Furfuryl pentanoate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	2.83	ALOGPS
logP	2.3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	-3.4	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	6	ChemAxon
Refractivity	48.25 m³·mol⁻¹	ChemAxon
Polarizability	20.13 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

C10H14O3

IUPAC name

furan-2-ylmethyl pentanoate

InChI Identifier

InChI=1S/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3

InChI Key

HRYAVTBTUKVHBU-UHFFFAOYSA-N

Isomeric SMILES

CCCCC(=O)OCC1=CC=CO1

Average Molecular Weight

182.2164

Monoisotopic Molecular Weight

182.094294314

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

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Source:

Biological:

Animal

Process

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

Biological role:

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 65.92%; H 7.74%; O 26.34%	DFC
Melting Point	Not Available
Boiling Point	Bp764 228-229°	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 1.03	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Furfuryl pentanoate, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-365968241922b1cc5499	Spectrum
GC-MS	Furfuryl pentanoate, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-365968241922b1cc5499	Spectrum
Predicted GC-MS	Furfuryl pentanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9000000000-08e192fe0d9baae398ea	Spectrum
Predicted GC-MS	Furfuryl pentanoate, 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	splash10-001i-2900000000-b3e15acbac313082d5d1	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001m-9400000000-88b1ac39403cf448ddb1	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-81ea31953fd0501b86ff	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-2900000000-ec18d8c072f9a183802f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-9700000000-7bec93dec727afde74d2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014j-9100000000-fc86769e6143f2730d45	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000t-9300000000-b8fa8974948c9d413e46	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ls-9000000000-34a223f682bcb92eff14	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02t9-9000000000-0bd4b5e9ca743c418dd6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001u-9000000000-ffcad06febf3c9f58657	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-7d65b399c6fa8b553361	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-eab9b5fee7bd26016b74	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55812

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61955

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37727

CRC / DFC (Dictionary of Food Compounds) ID

HHX61-X:KTO58-V

EAFUS ID

1429

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

rw1023411

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