Showing Compound 3-Methylbutyl 2-furanbutanoate (FDB016866)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:42 UTC

Update date

2015-07-20 23:33:34 UTC

Primary ID

FDB016866

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Methylbutyl 2-furanbutanoate

Description

3-Methylbutyl 2-furanbutanoate 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 3-Methylbutyl 2-furanbutanoate.

CAS Number

7779-66-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
3-Methylbutyl 2-furanbutanoic acid	Generator
FEMA 2070	HMDB
Isoamyl 2-furylbutyrate	HMDB
3-Methylbutyl 4-(furan-2-yl)butanoic acid	Generator
3-Methylbutyl 2-furanbutanoate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.044 g/L	ALOGPS
logP	3.67	ALOGPS
logP	3.16	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	-3.2	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	8	ChemAxon
Refractivity	62.3 m³·mol⁻¹	ChemAxon
Polarizability	26.11 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

3-methylbutyl 4-(furan-2-yl)butanoate

InChI Identifier

InChI=1S/C13H20O3/c1-11(2)8-10-16-13(14)7-3-5-12-6-4-9-15-12/h4,6,9,11H,3,5,7-8,10H2,1-2H3

InChI Key

RDRMEIURGDBOHW-UHFFFAOYSA-N

Isomeric SMILES

CC(C)CCOC(=O)CCCC1=CC=CO1

Average Molecular Weight

224.2961

Monoisotopic Molecular Weight

224.141244506

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 69.61%; H 8.99%; O 21.40%	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
Predicted GC-MS	3-Methylbutyl 2-furanbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a5l-9500000000-9c5b202e660345e80ebc	Spectrum
Predicted GC-MS	3-Methylbutyl 2-furanbutanoate, 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-5490000000-3d8563bdbdccbd8ac659	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9400000000-2a76cc83e2e67316a1cc	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0603-9000000000-75dcf07ede7dfe759456	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dr-3890000000-80720c0d48058165b672	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f79-4910000000-91b25992a3d7e2a3be81	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-059i-9500000000-6457e2c8a6f34ef8a798	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-3190000000-1cf32ae18038f31e97e1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9110000000-d69af1b9401913df83b0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-9000000000-040d5eb5320fc5c5ea12	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004r-9640000000-ac64748da10d2aabbecd	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0avj-9310000000-34aaf19ea7c710d46b53	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0api-9200000000-24d82147461ccd2af8d1	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

30777203

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

68968644

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37736

CRC / DFC (Dictionary of Food Compounds) ID

BNP09-B:KTO69-Z

EAFUS ID

1830

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

rw1003501

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