Showing Compound 2-Furanylmethyl butanoate (FDB016859)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:41 UTC

Update date

2015-07-20 23:33:29 UTC

Primary ID

FDB016859

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Furanylmethyl butanoate

Description

2-Furanylmethyl butanoate 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 2-Furanylmethyl butanoate.

CAS Number

623-21-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Furanylmethyl butanoic acid	Generator
2-Furfuryl butyrate	HMDB
2-Furfuryl N-butyrate	HMDB
2-Furylmethyl butanoate	HMDB
2-Furylmethyl butyrate	HMDB
Butanoic acid, 2-furanylmethyl ester	HMDB
Butyric acid, furfuryl ester	HMDB
Furfuryl butanoate	HMDB
Furfuryl butyrate	HMDB
Furfuryl N-butyrate	HMDB
2-Furanylmethyl butanoate	db_source
2-Furfuryl n-butyrate	biospider
Furfuryl n-butyrate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	1.99 g/L	ALOGPS
logP	2.4	ALOGPS
logP	1.85	ChemAxon
logS	-1.9	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	5	ChemAxon
Refractivity	43.64 m³·mol⁻¹	ChemAxon
Polarizability	17.91 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

C9H12O3

IUPAC name

furan-2-ylmethyl butanoate

InChI Identifier

InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3

InChI Key

IXISGRHWGVGCAK-UHFFFAOYSA-N

Isomeric SMILES

CCCC(=O)OCC1=CC=CO1

Average Molecular Weight

168.1898

Monoisotopic Molecular Weight

168.07864425

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

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cell and elements:

Extracellular

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 64.27%; H 7.19%; O 28.54%	DFC
Melting Point	Not Available
Boiling Point	Boiling Pt : 212.5 oC
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-Furanylmethyl butanoate, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-e758b6f3ce7b2e04e1b4	Spectrum
GC-MS	2-Furanylmethyl butanoate, non-derivatized, GC-MS Spectrum	splash10-0f89-9000000000-5537e430672c9abe4025	Spectrum
GC-MS	2-Furanylmethyl butanoate, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-e758b6f3ce7b2e04e1b4	Spectrum
GC-MS	2-Furanylmethyl butanoate, non-derivatized, GC-MS Spectrum	splash10-0f89-9000000000-5537e430672c9abe4025	Spectrum
Predicted GC-MS	2-Furanylmethyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9000000000-34a2253427bab6bd7e14	Spectrum
Predicted GC-MS	2-Furanylmethyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Furanylmethyl butanoate, 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-4900000000-dd0a68295766db0b7119	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00xr-9200000000-f7ddb9c40c5ed3dbe6e9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a049826953811f2cdb72	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-7900000000-9d66cec6c3867dc86947	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9300000000-186905b47233f0533c9c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9000000000-4d350adbe16f5f4be682	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-f49117e38af460e5545f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-2306a4fd7be216e82abb	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0536-9000000000-d43102eac0f21800172c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014j-9300000000-84990ddb843c2a56327f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-9000000000-33494cec71bdb0eb5ad3	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9000000000-787fc2047132e96dda8f	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55114

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61167

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37729

CRC / DFC (Dictionary of Food Compounds) ID

HHX61-X:KTO60-Q

EAFUS ID

1418

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

rw1040131

SuperScent ID

61167

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
grape	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 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.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.