Showing Compound Furfuryl isovalerate (FDB019533)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:25 UTC

Update date

2019-11-26 03:17:36 UTC

Primary ID

FDB019533

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Furfuryl isovalerate

Description

Furfuryl isovalerate 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 isovalerate.

CAS Number

13678-60-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Furfuryl isovaleric acid	Generator
2-Furanylmethyl 3-methylbutanoate	HMDB
2-Furanylmethyl isovalerate	HMDB
3-Methylbutyric acid, 2-furanylmethyl ester	HMDB
Butanoic acid, 3-methyl-, 2-furanmethyl ester	HMDB
Butanoic acid, 3-methyl-, 2-furanylmethyl ester	HMDB
FEMA 3283	HMDB
Furfuryl 3-methylbutanoate	HMDB
Isovaleric acid, furfuryl ester	HMDB
Furfuryl isovalerate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.42 g/L	ALOGPS
logP	2.6	ALOGPS
logP	2.14	ChemAxon
logS	-2.6	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	48.19 m³·mol⁻¹	ChemAxon
Polarizability	19.64 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

C10H14O3

IUPAC name

furan-2-ylmethyl 3-methylbutanoate

InChI Identifier

InChI=1S/C10H14O3/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-5,8H,6-7H2,1-2H3

InChI Key

FKGUIBCHHSHJNQ-UHFFFAOYSA-N

Isomeric SMILES

CC(C)CC(=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

Source:

Biological:

Animal

Plant:

Coffea

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

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	Bp11 97-98°	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	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Furfuryl isovalerate, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-53a8460f17b1f9b4430b	Spectrum
GC-MS	Furfuryl isovalerate, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-53a8460f17b1f9b4430b	Spectrum
Predicted GC-MS	Furfuryl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9000000000-cd449e090f4a0e879e32	Spectrum
Predicted GC-MS	Furfuryl isovalerate, 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-5900000000-29b955d513c0bea74710	2016-06-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-eedcfbd2c08dd5ffc0b4	2016-06-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-d552fed89a0c5e62ec6a	2016-06-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-7900000000-25218e0e865f0918974c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9300000000-07a0917219b9ed21775b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-015c-9000000000-f57a58fd5aef87aca150	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001j-9500000000-c40d9dcc0cfffb0828b9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-015a-9000000000-a97ec1d299422d80316c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-e301d9ad6b9fd66f0a12	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-ccb90d883a002cc5b26d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001m-9000000000-ab7f862f822f4fd10d7f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001j-9000000000-022f46cf7ef5654a60b1	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55563

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61658

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39874

CRC / DFC (Dictionary of Food Compounds) ID

HHX61-X:MBQ52-Z

EAFUS ID

1424

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

rw1024341

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